C11H15N5O4 Adenosine, 2' -O-methyl- (7CI, 8CI, 9CI, ACI)
CAS Registry Number
2140-79-6 ib
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 281.27 ib | - |
| Melting Point (Kev sim) | 204-206 ° C | - |
| Boiling Point (Predicted) | 623.8 ± 65.0 ° C | Xov: 760 Torr |
| Ceev (Predicted) | 1.84 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 13.13 ± 0.70 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OC)C1O
Isomeric SMILES
O(C)[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](CO)[C@H]1O
InChI
InChI = 1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6) 16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7- ,8-,11-/m1/s1
InChI Key
FPUGCISOLXNPPC-IOSLPCCCSA-N
2 Lwm lub npe rau cov khoom no
2′ -O- Methyladenosine (ACI); Cordysinin B
Cov khoom muaj
Kub
| Khoom | Tus nqi | Cov xwm txheej Source |
| Melting Point | 204-206 ° C | (1) CAS |
(1) Martinez-Montero, Saul; European Journal of Organic Chemistry, (2009)(19), 3265-3271, S3265/1-S3265/23, CAplus
Spectra muaj
1 H NMR
13 C NMR
IR
Pawg
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 1.0 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.78 ib | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.97 ib | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.99 ib | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.99 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.99 ib | pH 9; Kub: 25 ° C | (1) ACD |
| Cov Khoom Muag Khoom Muag Khoom Muag |
| Bioconcentration Factor 1.99 pH 10; Kub: 25 ° C (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 1.0 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 1.0 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 4.54 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 26.0 Nws | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 51.0 ua | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 56.4 ib | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 57.0 ua | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 57.1 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 57.1 ib | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 57.0 ua | pH 10; Kub: 25 ° C | (1) ACD |
| logD | -1.70 Nws | pH 1; Kub: 25 ° C | (1) ACD |
| logD | -1.25 | pH 2; Kub: 25 ° C | (1) ACD |
| logD | -0.40 Nws | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 0.36 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 0.65 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 0.69 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 0.70 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 0.70 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 0.70 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 0.70 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 0.697 ± 0.596 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 3.7 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 886g/l ua | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 309 g/l os | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 45 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 7,9 g/l os | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.9 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.7 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.7 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Loj Solubility | 3.7 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.7 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.7 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.7 g / L | Unbuffered Dej pH 8.07; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 0.013 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.15 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.10 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.16 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.028 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.014 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | Unbuffered Dej pH 8.07; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 281.27 ib | ||
| pKa | 13.13 ± 0.70 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 3.82 ± 0.10 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 2.02 x 10-16 Torr | Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.84 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 152.5 ± 7.0 cm3 / mol | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Cov xwm txheej Source |
| Dawb Rotatable Bonds | 5 | (1) ACD |
| H Txais | 9 | (1) ACD |
| H Pub | 4 | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| H Pub/Acceptor Sum | 13 | (1) ACD | |
| logP | 0.697 ± 0.596 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 281.27 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Cov xwm txheej Source |
| Polar Surface Area | 129 A2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Boiling Point | 623.8 ± 65.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 97.11 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 331.0 ± 34.3 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
| Code | Nqe Lus Tshaj Tawm Txog Hazard | Qhov chaw |
| H303 | Tej zaum yuav muaj teeb meem yog tias nqos tau | Kws muaj txuj Curated |
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