[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C19H22ClN6O8PS — CID 142586957

IUPAC[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESO=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4Cc5ccccc5C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H22ClN6O8PS/c20-19-22-16(21-11-5-9-3-1-2-4-10(9)6-11)13-17(23-19)26(25-24-13)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31/h1-4,11-12,14-15,18,27-28H,5-8H2,(H,21,22,23)(H2,29,30,31)/t12-,14-,15-,18-/m1/s1
InChIKeyOIUWXFNBCUONIX-SCFUHWHPSA-N
MW560.91 g/mol
LogP-0.38
Rot. Bonds7

About [(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 142586957) has the molecular formula C19H22ClN6O8PS and a molecular weight of 560.91 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)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-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID142586957
Molecular FormulaC19H22ClN6O8PS
Molecular Weight560.91 g/mol
Exact Mass560.06
IUPAC Name[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESO=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4Cc5ccccc5C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H22ClN6O8PS/c20-19-22-16(21-11-5-9-3-1-2-4-10(9)6-11)13-17(23-19)26(25-24-13)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31/h1-4,11-12,14-15,18,27-28H,5-8H2,(H,21,22,23)(H2,29,30,31)/t12-,14-,15-,18-/m1/s1
InChIKeyOIUWXFNBCUONIX-SCFUHWHPSA-N
XLogP-0.38
TPSA209.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.91
LogP ≤ 5-0.38
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-(2,3-dihydro-1H-inden-2-ylamino)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-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 142586957) is [(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)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-(2,3-dihydro-1H-inden-2-ylamino)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-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4Cc5ccccc5C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is OIUWXFNBCUONIX-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H22ClN6O8PS/c20-19-22-16(21-11-5-9-3-1-2-4-10(9)6-11)13-17(23-19)26(25-24-13)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31/h1-4,11-12,14-15,18,27-28H,5-8H2,(H,21,22,23)(H2,29,30,31)/t12-,14-,15-,18-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[5-chloro-7-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 560.91 g/mol, XLogP of -0.38, 7 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-(2,3-dihydro-1H-inden-2-ylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 142586957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).