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

C20H23ClFN4O8PS — CID 146506709

IUPAC[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(4-fluorophenyl)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)cc1
InChIInChI=1S/C20H23ClFN4O8PS/c1-10(11-2-4-12(22)5-3-11)23-17-13-6-7-26(18(13)25-20(21)24-17)19-16(28)15(27)14(34-19)8-36(32,33)9-35(29,30)31/h2-7,10,14-16,19,27-28H,8-9H2,1H3,(H,23,24,25)(H2,29,30,31)/t10-,14-,15-,16-,19-/m1/s1
InChIKeyLKUGXPWSYKUAJG-XOQFURIUSA-N
MW564.92 g/mol
LogP1.57
Rot. Bonds8

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

[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 146506709) has the molecular formula C20H23ClFN4O8PS and a molecular weight of 564.92 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(4-fluorophenyl)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-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID146506709
Molecular FormulaC20H23ClFN4O8PS
Molecular Weight564.92 g/mol
Exact Mass564.06
IUPAC Name[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(4-fluorophenyl)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)cc1
InChIInChI=1S/C20H23ClFN4O8PS/c1-10(11-2-4-12(22)5-3-11)23-17-13-6-7-26(18(13)25-20(21)24-17)19-16(28)15(27)14(34-19)8-36(32,33)9-35(29,30)31/h2-7,10,14-16,19,27-28H,8-9H2,1H3,(H,23,24,25)(H2,29,30,31)/t10-,14-,15-,16-,19-/m1/s1
InChIKeyLKUGXPWSYKUAJG-XOQFURIUSA-N
XLogP1.57
TPSA184.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.92
LogP ≤ 51.57
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-[[(1R)-1-(4-fluorophenyl)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-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 146506709) is [(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(4-fluorophenyl)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-[[(1R)-1-(4-fluorophenyl)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-[[(1R)-1-(4-fluorophenyl)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)cc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is LKUGXPWSYKUAJG-XOQFURIUSA-N. The full InChI is InChI=1S/C20H23ClFN4O8PS/c1-10(11-2-4-12(22)5-3-11)23-17-13-6-7-26(18(13)25-20(21)24-17)19-16(28)15(27)14(34-19)8-36(32,33)9-35(29,30)31/h2-7,10,14-16,19,27-28H,8-9H2,1H3,(H,23,24,25)(H2,29,30,31)/t10-,14-,15-,16-,19-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 564.92 g/mol, XLogP of 1.57, 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-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 146506709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).