Guanosine-5'-monophosphate
| Common Name: |
Guanosine-5'-monophosphate |
| IUPAC Name: |
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate |
| Molecular Formula: |
C10H14N5O8P |
| SMILES: |
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=O)N |
| Inchi: |
1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 |
| Inchi Key: |
RQFCJASXJCIDSX-UUOKFMHZSA-N |
| Cas No: |
85-32-5 |
| Name |
Value |
| Lipinski Violations |
2 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
363.22 |
| Mass (g/mol) |
363.058 |
| Molar Refractivity |
76.41 |
| Net Charge |
-2 |
| HBD |
6 |
| HBA |
10 |
| Rt Bonds |
4 |
| Rings |
3 |
| TPSA |
215.85 |
| Hetero Atoms |
14 |
| Heavy Atoms |
24 |
| Aromatic Heavy Atoms |
9 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
890.17 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
-2.57 |
| iLOGP |
-1.43 |
| XLOGP3 |
-4.33 |
| WLOGP |
-2.89 |
| MLOGP |
-3.48 |
| ESOL Log S |
0.62 |
| ESOL Solubility (mg/ml) |
1520 |
| ESOL Solubility (mol/l) |
4.19 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.41 |
| Ali Solubility (mg/ml) |
932 |
| Ali Solubility (mol/l) |
2.57 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
1.37 |
| Silicos-IT Solubility (mg/ml) |
8480 |
| Silicos-IT Solubility (mol/l) |
23.3 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-11.59 |
| Bioavailability Score |
0.11 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.31 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.922 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
