[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate

C28H42ClN6O15P — CID 163618729

IUPAC[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate
SMILESCOCCOCOC(=O)OP(=O)(CC(=O)N(C)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCCOC
InChIInChI=1S/C28H42ClN6O15P/c1-34(19(36)13-51(41,48-16-47-27(39)45-11-9-43-3)50-28(40)46-15-44-10-8-42-2)12-18-21(37)22(38)25(49-18)35-14-30-20-23(31-17-6-4-5-7-17)32-26(29)33-24(20)35/h14,17-18,21-22,25,37-38H,4-13,15-16H2,1-3H3,(H,31,32,33)/t18-,21-,22-,25-,51?/m1/s1
InChIKeyBTSRTSVWORQXHP-SWBBPHHXSA-N
MW769.10 g/mol
LogP1.65
Rot. Bonds19

About [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate

[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate (PubChem CID 163618729) has the molecular formula C28H42ClN6O15P and a molecular weight of 769.10 g/mol. Its IUPAC name is [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate.

Molecular Properties

Compound Name[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate
PubChem CID163618729
Molecular FormulaC28H42ClN6O15P
Molecular Weight769.10 g/mol
Exact Mass768.21
IUPAC Name[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate
SMILESCOCCOCOC(=O)OP(=O)(CC(=O)N(C)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCCOC
InChIInChI=1S/C28H42ClN6O15P/c1-34(19(36)13-51(41,48-16-47-27(39)45-11-9-43-3)50-28(40)46-15-44-10-8-42-2)12-18-21(37)22(38)25(49-18)35-14-30-20-23(31-17-6-4-5-7-17)32-26(29)33-24(20)35/h14,17-18,21-22,25,37-38H,4-13,15-16H2,1-3H3,(H,31,32,33)/t18-,21-,22-,25-,51?/m1/s1
InChIKeyBTSRTSVWORQXHP-SWBBPHHXSA-N
XLogP1.65
TPSA250.68 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.10
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate with MolForge

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Related Compounds

[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate
CID 146415930
propan-2-yl (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 146415929
[[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
CID 163960127
[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate
CID 168863843
N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide
CID 134534202
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
bis(methoxycarbonyloxy)methoxy-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid
CID 153325489
[[(2S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate
CID 166644896
(2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid
CID 134524312
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate?
The IUPAC name of [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate (CID 163618729) is [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate.
What is the SMILES notation for [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate?
The canonical SMILES for [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate is COCCOCOC(=O)OP(=O)(CC(=O)N(C)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCCOC.
What is the InChIKey of [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate?
The InChIKey is BTSRTSVWORQXHP-SWBBPHHXSA-N. The full InChI is InChI=1S/C28H42ClN6O15P/c1-34(19(36)13-51(41,48-16-47-27(39)45-11-9-43-3)50-28(40)46-15-44-10-8-42-2)12-18-21(37)22(38)25(49-18)35-14-30-20-23(31-17-6-4-5-7-17)32-26(29)33-24(20)35/h14,17-18,21-22,25,37-38H,4-13,15-16H2,1-3H3,(H,31,32,33)/t18-,21-,22-,25-,51?/m1/s1.
What are the key properties of [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate?
[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate has a molecular weight of 769.10 g/mol, XLogP of 1.65, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate is sourced from PubChem (CID 163618729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).