[[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate

C27H41ClN5O15P — CID 163960127

IUPAC[[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOP(=O)(COCC1OC(Cn2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCCOC
InChIInChI=1S/C27H41ClN5O15P/c1-39-7-9-42-26(36)44-14-46-49(38,47-15-45-27(37)43-10-8-40-2)16-41-12-19-22(35)21(34)18(48-19)11-33-13-29-20-23(30-17-5-3-4-6-17)31-25(28)32-24(20)33/h13,17-19,21-22,34-35H,3-12,14-16H2,1-2H3,(H,30,31,32)/t18?,19?,21-,22+/m0/s1
InChIKeySGSNKASGLTVBCX-IJZHQTRZSA-N
MW742.07 g/mol
LogP2.04
Rot. Bonds20

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

[[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate (PubChem CID 163960127) has the molecular formula C27H41ClN5O15P and a molecular weight of 742.07 g/mol. Its IUPAC name is [[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
PubChem CID163960127
Molecular FormulaC27H41ClN5O15P
Molecular Weight742.07 g/mol
Exact Mass741.20
IUPAC Name[[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOP(=O)(COCC1OC(Cn2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCCOC
InChIInChI=1S/C27H41ClN5O15P/c1-39-7-9-42-26(36)44-14-46-49(38,47-15-45-27(37)43-10-8-40-2)16-41-12-19-22(35)21(34)18(48-19)11-33-13-29-20-23(30-17-5-3-4-6-17)31-25(28)32-24(20)33/h13,17-19,21-22,34-35H,3-12,14-16H2,1-2H3,(H,30,31,32)/t18?,19?,21-,22+/m0/s1
InChIKeySGSNKASGLTVBCX-IJZHQTRZSA-N
XLogP2.04
TPSA239.60 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.07
LogP ≤ 52.04
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'}

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Related Compounds

[[(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
[[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
[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 146472843
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
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 146472884
[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid
CID 166644912
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[(2S,4R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 154988349
bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl-[[(2R,3R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]phosphinic acid
CID 130441477
[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid
CID 146472965
[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid
CID 154983659

Frequently Asked Questions

What is the IUPAC name of [[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
The IUPAC name of [[(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) is [[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate.
What is the SMILES notation for [[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
The canonical SMILES for [[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate is COCCOC(=O)OCOP(=O)(COCC1OC(Cn2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCCOC.
What is the InChIKey of [[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
The InChIKey is SGSNKASGLTVBCX-IJZHQTRZSA-N. The full InChI is InChI=1S/C27H41ClN5O15P/c1-39-7-9-42-26(36)44-14-46-49(38,47-15-45-27(37)43-10-8-40-2)16-41-12-19-22(35)21(34)18(48-19)11-33-13-29-20-23(30-17-5-3-4-6-17)31-25(28)32-24(20)33/h13,17-19,21-22,34-35H,3-12,14-16H2,1-2H3,(H,30,31,32)/t18?,19?,21-,22+/m0/s1.
What are the key properties of [[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
[[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate has a molecular weight of 742.07 g/mol, XLogP of 2.04, 20 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4R)-5-[[2-chloro-6-(cyclopentylamino)purin-9-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate is sourced from PubChem (CID 163960127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).