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

C18H24ClF2N4O8PS — CID 146506728

IUPAC[(2S,3S,4R,5R)-5-[2-chloro-4-[(4,4-difluorocyclohexyl)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)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H24ClF2N4O8PS/c19-17-23-14(22-9-1-4-18(20,21)5-2-9)10-3-6-25(15(10)24-17)16-13(27)12(26)11(33-16)7-35(31,32)8-34(28,29)30/h3,6,9,11-13,16,26-27H,1-2,4-5,7-8H2,(H,22,23,24)(H2,28,29,30)/t11-,12-,13-,16-/m1/s1
InChIKeyRRIZVTUESDYNAB-BRXULGCHSA-N
MW560.90 g/mol
LogP1.24
Rot. Bonds7

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

[(2S,3S,4R,5R)-5-[2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 146506728) has the molecular formula C18H24ClF2N4O8PS and a molecular weight of 560.90 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2-chloro-4-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID146506728
Molecular FormulaC18H24ClF2N4O8PS
Molecular Weight560.90 g/mol
Exact Mass560.07
IUPAC Name[(2S,3S,4R,5R)-5-[2-chloro-4-[(4,4-difluorocyclohexyl)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)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H24ClF2N4O8PS/c19-17-23-14(22-9-1-4-18(20,21)5-2-9)10-3-6-25(15(10)24-17)16-13(27)12(26)11(33-16)7-35(31,32)8-34(28,29)30/h3,6,9,11-13,16,26-27H,1-2,4-5,7-8H2,(H,22,23,24)(H2,28,29,30)/t11-,12-,13-,16-/m1/s1
InChIKeyRRIZVTUESDYNAB-BRXULGCHSA-N
XLogP1.24
TPSA184.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.90
LogP ≤ 51.24
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-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 146506728) is [(2S,3S,4R,5R)-5-[2-chloro-4-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is RRIZVTUESDYNAB-BRXULGCHSA-N. The full InChI is InChI=1S/C18H24ClF2N4O8PS/c19-17-23-14(22-9-1-4-18(20,21)5-2-9)10-3-6-25(15(10)24-17)16-13(27)12(26)11(33-16)7-35(31,32)8-34(28,29)30/h3,6,9,11-13,16,26-27H,1-2,4-5,7-8H2,(H,22,23,24)(H2,28,29,30)/t11-,12-,13-,16-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 560.90 g/mol, XLogP of 1.24, 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-[(4,4-difluorocyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 146506728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).