[[(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

C30H47ClN5O12P — CID 166644896

IUPAC[[(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
SMILESCC(C)(C)COC(=O)OCOP(=O)(COC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)O1)OCOC(=O)OCC(C)(C)C
InChIInChI=1S/C30H47ClN5O12P/c1-29(2,3)13-42-27(38)44-16-46-49(40,47-17-45-28(39)43-14-30(4,5)6)18-41-12-20-11-21(37)25(48-20)36-15-32-22-23(33-19-9-7-8-10-19)34-26(31)35-24(22)36/h15,19-21,25,37H,7-14,16-18H2,1-6H3,(H,33,34,35)/t20-,21+,25+/m0/s1
InChIKeyCPFLRKWVPWYFMV-BPYKYCOYSA-N
MW736.16 g/mol
LogP6.00
Rot. Bonds15

About [[(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

[[(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 (PubChem CID 166644896) has the molecular formula C30H47ClN5O12P and a molecular weight of 736.16 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID166644896
Molecular FormulaC30H47ClN5O12P
Molecular Weight736.16 g/mol
Exact Mass735.26
IUPAC Name[[(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
SMILESCC(C)(C)COC(=O)OCOP(=O)(COC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)O1)OCOC(=O)OCC(C)(C)C
InChIInChI=1S/C30H47ClN5O12P/c1-29(2,3)13-42-27(38)44-16-46-49(40,47-17-45-28(39)43-14-30(4,5)6)18-41-12-20-11-21(37)25(48-20)36-15-32-22-23(33-19-9-7-8-10-19)34-26(31)35-24(22)36/h15,19-21,25,37H,7-14,16-18H2,1-6H3,(H,33,34,35)/t20-,21+,25+/m0/s1
InChIKeyCPFLRKWVPWYFMV-BPYKYCOYSA-N
XLogP6.00
TPSA200.91 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.16
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'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)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 154988349
[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
[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid
CID 166644912
[[(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
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-[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(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-[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
[[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
[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146507074
[[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 171428869

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is CC(C)(C)COC(=O)OCOP(=O)(COC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)O1)OCOC(=O)OCC(C)(C)C.
What is the InChIKey of [[(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?
The InChIKey is CPFLRKWVPWYFMV-BPYKYCOYSA-N. The full InChI is InChI=1S/C30H47ClN5O12P/c1-29(2,3)13-42-27(38)44-16-46-49(40,47-17-45-28(39)43-14-30(4,5)6)18-41-12-20-11-21(37)25(48-20)36-15-32-22-23(33-19-9-7-8-10-19)34-26(31)35-24(22)36/h15,19-21,25,37H,7-14,16-18H2,1-6H3,(H,33,34,35)/t20-,21+,25+/m0/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 736.16 g/mol, XLogP of 6.00, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 166644896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).