[(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C16H19F2N6O8PS — CID 146473036

IUPAC[(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESN#Cc1nc(N2CCC(F)(F)C2)c2cnn([C@@H]3O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H19F2N6O8PS/c17-16(18)1-2-23(6-16)13-8-4-20-24(14(8)22-10(3-19)21-13)15-12(26)11(25)9(32-15)5-34(30,31)7-33(27,28)29/h4,9,11-12,15,25-26H,1-2,5-7H2,(H2,27,28,29)/t9-,11-,12-,15-/m1/s1
InChIKeyDKJWXPOLSDPIJB-SDBHATRESA-N
MW524.40 g/mol
LogP-1.29
Rot. Bonds6

About [(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 146473036) has the molecular formula C16H19F2N6O8PS and a molecular weight of 524.40 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID146473036
Molecular FormulaC16H19F2N6O8PS
Molecular Weight524.40 g/mol
Exact Mass524.07
IUPAC Name[(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESN#Cc1nc(N2CCC(F)(F)C2)c2cnn([C@@H]3O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H19F2N6O8PS/c17-16(18)1-2-23(6-16)13-8-4-20-24(14(8)22-10(3-19)21-13)15-12(26)11(25)9(32-15)5-34(30,31)7-33(27,28)29/h4,9,11-12,15,25-26H,1-2,5-7H2,(H2,27,28,29)/t9-,11-,12-,15-/m1/s1
InChIKeyDKJWXPOLSDPIJB-SDBHATRESA-N
XLogP-1.29
TPSA211.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 146473036) is [(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is N#Cc1nc(N2CCC(F)(F)C2)c2cnn([C@@H]3O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is DKJWXPOLSDPIJB-SDBHATRESA-N. The full InChI is InChI=1S/C16H19F2N6O8PS/c17-16(18)1-2-23(6-16)13-8-4-20-24(14(8)22-10(3-19)21-13)15-12(26)11(25)9(32-15)5-34(30,31)7-33(27,28)29/h4,9,11-12,15,25-26H,1-2,5-7H2,(H2,27,28,29)/t9-,11-,12-,15-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 524.40 g/mol, XLogP of -1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[6-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 146473036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).