[(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C31H47N8O11PS — CID 143327953

IUPAC[(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCO[C@@H]1CCCCC1COC(=O)C(C)(C)NP(=O)(OCC1OC(n2cnc3c(N(C)NS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C31H47N8O11PS/c1-30(2,28(41)47-16-19-12-10-11-15-21(19)46-5)36-51(43,50-20-13-8-7-9-14-20)48-17-22-24(40)31(3,42)27(49-22)39-18-33-23-25(34-29(32)35-26(23)39)38(4)37-52(6,44)45/h7-9,13-14,18-19,21-22,24,27,37,40,42H,10-12,15-17H2,1-6H3,(H,36,43)(H2,32,34,35)/t19?,21-,22?,24-,27?,31-,51?/m1/s1
InChIKeyAFYSDCDHLALRNR-IHILZFETSA-N
MW770.80 g/mol
LogP1.64
Rot. Bonds15

About [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

[(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 143327953) has the molecular formula C31H47N8O11PS and a molecular weight of 770.80 g/mol. Its IUPAC name is [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
PubChem CID143327953
Molecular FormulaC31H47N8O11PS
Molecular Weight770.80 g/mol
Exact Mass770.28
IUPAC Name[(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCO[C@@H]1CCCCC1COC(=O)C(C)(C)NP(=O)(OCC1OC(n2cnc3c(N(C)NS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C31H47N8O11PS/c1-30(2,28(41)47-16-19-12-10-11-15-21(19)46-5)36-51(43,50-20-13-8-7-9-14-20)48-17-22-24(40)31(3,42)27(49-22)39-18-33-23-25(34-29(32)35-26(23)39)38(4)37-52(6,44)45/h7-9,13-14,18-19,21-22,24,27,37,40,42H,10-12,15-17H2,1-6H3,(H,36,43)(H2,32,34,35)/t19?,21-,22?,24-,27?,31-,51?/m1/s1
InChIKeyAFYSDCDHLALRNR-IHILZFETSA-N
XLogP1.64
TPSA251.81 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 143327047
benzyl 2-[[[5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 75025638
(2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
CID 143327747
benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate
CID 11989995
(2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate
CID 143327396
N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 149405351
tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate
CID 143327233
[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 143327787
methyl 2-[[[(3R,4R)-5-[2-amino-6-[amino(cyclopropyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 143326950
2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 77451799
cyclobutyl 2-[[(4-chlorophenoxy)-[[(3R,4R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate
CID 143327522
methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
CID 143327246

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 143327953) is [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is CO[C@@H]1CCCCC1COC(=O)C(C)(C)NP(=O)(OCC1OC(n2cnc3c(N(C)NS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is AFYSDCDHLALRNR-IHILZFETSA-N. The full InChI is InChI=1S/C31H47N8O11PS/c1-30(2,28(41)47-16-19-12-10-11-15-21(19)46-5)36-51(43,50-20-13-8-7-9-14-20)48-17-22-24(40)31(3,42)27(49-22)39-18-33-23-25(34-29(32)35-26(23)39)38(4)37-52(6,44)45/h7-9,13-14,18-19,21-22,24,27,37,40,42H,10-12,15-17H2,1-6H3,(H,36,43)(H2,32,34,35)/t19?,21-,22?,24-,27?,31-,51?/m1/s1.
What are the key properties of [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
[(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 770.80 g/mol, XLogP of 1.64, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).