[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid

C22H32ClN4O8P — CID 161173356

IUPAC[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid
SMILESCN(C)C(=O)COP(=O)(O)COC[C@H]1O[C@@H](n2ccc3c(CC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H32ClN4O8P/c1-26(2)17(28)11-34-36(31,32)12-33-10-16-18(29)19(30)21(35-16)27-8-7-14-15(9-13-5-3-4-6-13)24-22(23)25-20(14)27/h7-8,13,16,18-19,21,29-30H,3-6,9-12H2,1-2H3,(H,31,32)/t16-,18-,19-,21-/m1/s1
InChIKeyURMCUKDSWCNPPS-XLBJILASSA-N
MW546.95 g/mol
LogP1.70
Rot. Bonds10

About [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid

[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid (PubChem CID 161173356) has the molecular formula C22H32ClN4O8P and a molecular weight of 546.95 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid
PubChem CID161173356
Molecular FormulaC22H32ClN4O8P
Molecular Weight546.95 g/mol
Exact Mass546.16
IUPAC Name[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid
SMILESCN(C)C(=O)COP(=O)(O)COC[C@H]1O[C@@H](n2ccc3c(CC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H32ClN4O8P/c1-26(2)17(28)11-34-36(31,32)12-33-10-16-18(29)19(30)21(35-16)27-8-7-14-15(9-13-5-3-4-6-13)24-22(23)25-20(14)27/h7-8,13,16,18-19,21,29-30H,3-6,9-12H2,1-2H3,(H,31,32)/t16-,18-,19-,21-/m1/s1
InChIKeyURMCUKDSWCNPPS-XLBJILASSA-N
XLogP1.70
TPSA156.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.95
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid (CID 161173356) is [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid is CN(C)C(=O)COP(=O)(O)COC[C@H]1O[C@@H](n2ccc3c(CC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid?
The InChIKey is URMCUKDSWCNPPS-XLBJILASSA-N. The full InChI is InChI=1S/C22H32ClN4O8P/c1-26(2)17(28)11-34-36(31,32)12-33-10-16-18(29)19(30)21(35-16)27-8-7-14-15(9-13-5-3-4-6-13)24-22(23)25-20(14)27/h7-8,13,16,18-19,21,29-30H,3-6,9-12H2,1-2H3,(H,31,32)/t16-,18-,19-,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid?
[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid has a molecular weight of 546.95 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid is sourced from PubChem (CID 161173356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).