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

C20H22ClF2N4O8PS — CID 135348939

IUPAC[(2S,3S,4R,5R)-5-[2-chloro-4-[2-(2,4-difluorophenyl)ethylamino]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(NCCc4ccc(F)cc4F)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22ClF2N4O8PS/c21-20-25-17(24-5-3-10-1-2-11(22)7-13(10)23)12-4-6-27(18(12)26-20)19-16(29)15(28)14(35-19)8-37(33,34)9-36(30,31)32/h1-2,4,6-7,14-16,19,28-29H,3,5,8-9H2,(H,24,25,26)(H2,30,31,32)/t14-,15-,16-,19-/m1/s1
InChIKeyUOSVDJMYAYGWQJ-YKTARERQSA-N
MW582.91 g/mol
LogP1.19
Rot. Bonds9

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

[(2S,3S,4R,5R)-5-[2-chloro-4-[2-(2,4-difluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 135348939) has the molecular formula C20H22ClF2N4O8PS and a molecular weight of 582.91 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2-chloro-4-[2-(2,4-difluorophenyl)ethylamino]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-[2-(2,4-difluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID135348939
Molecular FormulaC20H22ClF2N4O8PS
Molecular Weight582.91 g/mol
Exact Mass582.06
IUPAC Name[(2S,3S,4R,5R)-5-[2-chloro-4-[2-(2,4-difluorophenyl)ethylamino]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(NCCc4ccc(F)cc4F)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22ClF2N4O8PS/c21-20-25-17(24-5-3-10-1-2-11(22)7-13(10)23)12-4-6-27(18(12)26-20)19-16(29)15(28)14(35-19)8-37(33,34)9-36(30,31)32/h1-2,4,6-7,14-16,19,28-29H,3,5,8-9H2,(H,24,25,26)(H2,30,31,32)/t14-,15-,16-,19-/m1/s1
InChIKeyUOSVDJMYAYGWQJ-YKTARERQSA-N
XLogP1.19
TPSA184.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.91
LogP ≤ 51.19
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-[2-(2,4-difluorophenyl)ethylamino]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-[2-(2,4-difluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 135348939) is [(2S,3S,4R,5R)-5-[2-chloro-4-[2-(2,4-difluorophenyl)ethylamino]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-[2-(2,4-difluorophenyl)ethylamino]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-[2-(2,4-difluorophenyl)ethylamino]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(NCCc4ccc(F)cc4F)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[2-chloro-4-[2-(2,4-difluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is UOSVDJMYAYGWQJ-YKTARERQSA-N. The full InChI is InChI=1S/C20H22ClF2N4O8PS/c21-20-25-17(24-5-3-10-1-2-11(22)7-13(10)23)12-4-6-27(18(12)26-20)19-16(29)15(28)14(35-19)8-37(33,34)9-36(30,31)32/h1-2,4,6-7,14-16,19,28-29H,3,5,8-9H2,(H,24,25,26)(H2,30,31,32)/t14-,15-,16-,19-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[2-chloro-4-[2-(2,4-difluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[2-chloro-4-[2-(2,4-difluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 582.91 g/mol, XLogP of 1.19, 9 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-[2-(2,4-difluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 135348939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).