[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C15H22ClN6O7P — CID 164819911

About [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 164819911) has the molecular formula C15H22ClN6O7P and a molecular weight of 464.80 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 164819911
• Molecular Formula: C15H22ClN6O7P
• Molecular Weight: 464.80 g/mol
• Exact Mass: 464.10
• IUPAC Name: [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: O=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NCC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H22ClN6O7P/c16-15-18-12(17-4-7-2-1-3-7)9-13(19-15)22(21-20-9)14-11(24)10(23)8(29-14)5-28-6-30(25,26)27/h7-8,10-11,14,23-24H,1-6H2,(H,17,18,19)(H2,25,26,27)/t8-,10-,11-,14-/m1/s1
• InChIKey: APFNXBCZOVALAP-IDTAVKCVSA-N
• XLogP: -0.14
• TPSA: 184.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.80
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 164819911) is [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NCC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is APFNXBCZOVALAP-IDTAVKCVSA-N. The full InChI is InChI=1S/C15H22ClN6O7P/c16-15-18-12(17-4-7-2-1-3-7)9-13(19-15)22(21-20-9)14-11(24)10(23)8(29-14)5-28-6-30(25,26)27/h7-8,10-11,14,23-24H,1-6H2,(H,17,18,19)(H2,25,26,27)/t8-,10-,11-,14-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 464.80 g/mol, XLogP of -0.14, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 164819911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).