[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C18H25F2N4O8PS — CID 146472920

IUPAC[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESO=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(C(F)F)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H25F2N4O8PS/c19-14(20)16-22-15(21-9-3-1-2-4-9)10-5-6-24(17(10)23-16)18-13(26)12(25)11(32-18)7-34(30,31)8-33(27,28)29/h5-6,9,11-14,18,25-26H,1-4,7-8H2,(H,21,22,23)(H2,27,28,29)/t11-,12-,13-,18-/m1/s1
InChIKeyQETSCJMEWJZFFB-JJFYZRJRSA-N
MW526.46 g/mol
LogP0.89
Rot. Bonds8

About [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 146472920) has the molecular formula C18H25F2N4O8PS and a molecular weight of 526.46 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID146472920
Molecular FormulaC18H25F2N4O8PS
Molecular Weight526.46 g/mol
Exact Mass526.11
IUPAC Name[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESO=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(C(F)F)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H25F2N4O8PS/c19-14(20)16-22-15(21-9-3-1-2-4-9)10-5-6-24(17(10)23-16)18-13(26)12(25)11(32-18)7-34(30,31)8-33(27,28)29/h5-6,9,11-14,18,25-26H,1-4,7-8H2,(H,21,22,23)(H2,27,28,29)/t11-,12-,13-,18-/m1/s1
InChIKeyQETSCJMEWJZFFB-JJFYZRJRSA-N
XLogP0.89
TPSA184.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 50.89
H-Bond Donors ≤ 55
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 [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 146472920) is [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(C(F)F)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is QETSCJMEWJZFFB-JJFYZRJRSA-N. The full InChI is InChI=1S/C18H25F2N4O8PS/c19-14(20)16-22-15(21-9-3-1-2-4-9)10-5-6-24(17(10)23-16)18-13(26)12(25)11(32-18)7-34(30,31)8-33(27,28)29/h5-6,9,11-14,18,25-26H,1-4,7-8H2,(H,21,22,23)(H2,27,28,29)/t11-,12-,13-,18-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 526.46 g/mol, XLogP of 0.89, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 146472920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).