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

C18H21ClFN6O8PS — CID 155268110

IUPAC[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C18H21ClFN6O8PS/c1-8(9-2-4-10(20)5-3-9)21-15-12-16(23-18(19)22-15)26(25-24-12)17-14(28)13(27)11(34-17)6-36(32,33)7-35(29,30)31/h2-5,8,11,13-14,17,27-28H,6-7H2,1H3,(H,21,22,23)(H2,29,30,31)/t8-,11+,13+,14+,17+/m0/s1
InChIKeyXISKDIJCXDPDCS-AIGITPBPSA-N
MW566.89 g/mol
LogP0.36
Rot. Bonds8

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

[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 155268110) has the molecular formula C18H21ClFN6O8PS and a molecular weight of 566.89 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID155268110
Molecular FormulaC18H21ClFN6O8PS
Molecular Weight566.89 g/mol
Exact Mass566.06
IUPAC Name[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C18H21ClFN6O8PS/c1-8(9-2-4-10(20)5-3-9)21-15-12-16(23-18(19)22-15)26(25-24-12)17-14(28)13(27)11(34-17)6-36(32,33)7-35(29,30)31/h2-5,8,11,13-14,17,27-28H,6-7H2,1H3,(H,21,22,23)(H2,29,30,31)/t8-,11+,13+,14+,17+/m0/s1
InChIKeyXISKDIJCXDPDCS-AIGITPBPSA-N
XLogP0.36
TPSA209.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.89
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 155268110) is [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is C[C@H](Nc1nc(Cl)nc2c1nnn2[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-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is XISKDIJCXDPDCS-AIGITPBPSA-N. The full InChI is InChI=1S/C18H21ClFN6O8PS/c1-8(9-2-4-10(20)5-3-9)21-15-12-16(23-18(19)22-15)26(25-24-12)17-14(28)13(27)11(34-17)6-36(32,33)7-35(29,30)31/h2-5,8,11,13-14,17,27-28H,6-7H2,1H3,(H,21,22,23)(H2,29,30,31)/t8-,11+,13+,14+,17+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 566.89 g/mol, XLogP of 0.36, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(4-fluorophenyl)ethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 155268110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).