[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C20H22ClF2N4O8PS — CID 146506646

IUPAC[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1F
InChIInChI=1S/C20H22ClF2N4O8PS/c1-9(11-3-2-10(22)6-13(11)23)24-17-12-4-5-27(18(12)26-20(21)25-17)19-16(29)15(28)14(35-19)7-37(33,34)8-36(30,31)32/h2-6,9,14-16,19,28-29H,7-8H2,1H3,(H,24,25,26)(H2,30,31,32)/t9-,14+,15+,16+,19+/m0/s1
InChIKeyZOECCVNSQQKTMJ-DLHHANFCSA-N
MW582.91 g/mol
LogP1.71
Rot. Bonds8

About [(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 146506646) 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-[[(1S)-1-(2,4-difluorophenyl)ethyl]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-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID146506646
Molecular FormulaC20H22ClF2N4O8PS
Molecular Weight582.91 g/mol
Exact Mass582.06
IUPAC Name[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1F
InChIInChI=1S/C20H22ClF2N4O8PS/c1-9(11-3-2-10(22)6-13(11)23)24-17-12-4-5-27(18(12)26-20(21)25-17)19-16(29)15(28)14(35-19)7-37(33,34)8-36(30,31)32/h2-6,9,14-16,19,28-29H,7-8H2,1H3,(H,24,25,26)(H2,30,31,32)/t9-,14+,15+,16+,19+/m0/s1
InChIKeyZOECCVNSQQKTMJ-DLHHANFCSA-N
XLogP1.71
TPSA184.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.91
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]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-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 146506646) is [(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]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-[[(1S)-1-(2,4-difluorophenyl)ethyl]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-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1F.
What is the InChIKey of [(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is ZOECCVNSQQKTMJ-DLHHANFCSA-N. The full InChI is InChI=1S/C20H22ClF2N4O8PS/c1-9(11-3-2-10(22)6-13(11)23)24-17-12-4-5-27(18(12)26-20(21)25-17)19-16(29)15(28)14(35-19)7-37(33,34)8-36(30,31)32/h2-6,9,14-16,19,28-29H,7-8H2,1H3,(H,24,25,26)(H2,30,31,32)/t9-,14+,15+,16+,19+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]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 1.71, 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-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 146506646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).