S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C25H35N6O9PS — CID 135565589

IUPACS-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)/t16-,18-,21-,25-,41?/m1/s1
InChIKeyFGHMGRXAHIXTBM-TWFJNEQDSA-N
MW626.63 g/mol
LogP0.92
Rot. Bonds13

About S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 135565589) has the molecular formula C25H35N6O9PS and a molecular weight of 626.63 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID135565589
Molecular FormulaC25H35N6O9PS
Molecular Weight626.63 g/mol
Exact Mass626.19
IUPAC NameS-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)/t16-,18-,21-,25-,41?/m1/s1
InChIKeyFGHMGRXAHIXTBM-TWFJNEQDSA-N
XLogP0.92
TPSA224.14 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate with MolForge

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Related Compounds

7-Benzyl Guanine Monophosphate
CID 135566346
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138688
5'-O-(benzylcarbamoyl)guanosine
CID 139030472
PET-cGMP
CID 11857870
GP 531
CID 164444
Guanosine 5'-(tetrahydrogen triphosphate), N-(4-butylphenyl)-2'-deoxy-
CID 135625239
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952
[(2R,3S,4R,5R)-5-[2-amino-7-[(3-chlorophenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138689
[(2R,3S,4R,5R)-5-[2-amino-7-[(2-chlorophenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138690
[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138691
[(2R,3S,4R,5R)-5-[2-amino-7-[3-(4-chlorophenyl)propyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138694
[(2R,3S,4R,5R)-5-[2-amino-7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136168053

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 135565589) is S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O.
What is the InChIKey of S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is FGHMGRXAHIXTBM-TWFJNEQDSA-N. The full InChI is InChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)/t16-,18-,21-,25-,41?/m1/s1.
What are the key properties of S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 626.63 g/mol, XLogP of 0.92, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 135565589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).