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

C17H22ClF2N4O8PS — CID 146506651

IUPAC[(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]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(NC4CCC(F)(F)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H22ClF2N4O8PS/c18-16-22-13(21-8-1-3-17(19,20)5-8)9-2-4-24(14(9)23-16)15-12(26)11(25)10(32-15)6-34(30,31)7-33(27,28)29/h2,4,8,10-12,15,25-26H,1,3,5-7H2,(H,21,22,23)(H2,27,28,29)/t8?,10-,11-,12-,15-/m1/s1
InChIKeyVJZVDBQCHAWYSO-KXZHGXLWSA-N
MW546.87 g/mol
LogP0.85
Rot. Bonds7

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

[(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 146506651) has the molecular formula C17H22ClF2N4O8PS and a molecular weight of 546.87 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID146506651
Molecular FormulaC17H22ClF2N4O8PS
Molecular Weight546.87 g/mol
Exact Mass546.06
IUPAC Name[(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]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(NC4CCC(F)(F)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H22ClF2N4O8PS/c18-16-22-13(21-8-1-3-17(19,20)5-8)9-2-4-24(14(9)23-16)15-12(26)11(25)10(32-15)6-34(30,31)7-33(27,28)29/h2,4,8,10-12,15,25-26H,1,3,5-7H2,(H,21,22,23)(H2,27,28,29)/t8?,10-,11-,12-,15-/m1/s1
InChIKeyVJZVDBQCHAWYSO-KXZHGXLWSA-N
XLogP0.85
TPSA184.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.87
LogP ≤ 50.85
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-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 146506651) is [(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]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-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]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(NC4CCC(F)(F)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is VJZVDBQCHAWYSO-KXZHGXLWSA-N. The full InChI is InChI=1S/C17H22ClF2N4O8PS/c18-16-22-13(21-8-1-3-17(19,20)5-8)9-2-4-24(14(9)23-16)15-12(26)11(25)10(32-15)6-34(30,31)7-33(27,28)29/h2,4,8,10-12,15,25-26H,1,3,5-7H2,(H,21,22,23)(H2,27,28,29)/t8?,10-,11-,12-,15-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 546.87 g/mol, XLogP of 0.85, 7 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-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 146506651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).