2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C10H15N6O12P3 — CID 90838874

About 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 90838874) has the molecular formula C10H15N6O12P3 and a molecular weight of 504.18 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• PubChem CID: 90838874
• Molecular Formula: C10H15N6O12P3
• Molecular Weight: 504.18 g/mol
• Exact Mass: 504.00
• IUPAC Name: 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• SMILES: Nc1ncnc2c1nnn2[C@@H]1O[C@H](C=CP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H15N6O12P3/c11-8-5-9(13-3-12-8)16(15-14-5)10-7(18)6(17)4(26-10)1-2-29(19,20)27-31(24,25)28-30(21,22)23/h1-4,6-7,10,17-18H,(H,19,20)(H,24,25)(H2,11,12,13)(H2,21,22,23)/t4-,6-,7-,10-/m1/s1
• InChIKey: XSTVOIXNZBSRRF-KQYNXXCUSA-N
• XLogP: -1.65
• TPSA: 282.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	504.18
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The IUPAC name of 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 90838874) is 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The canonical SMILES for 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Nc1ncnc2c1nnn2[C@@H]1O[C@H](C=CP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The InChIKey is XSTVOIXNZBSRRF-KQYNXXCUSA-N. The full InChI is InChI=1S/C10H15N6O12P3/c11-8-5-9(13-3-12-8)16(15-14-5)10-7(18)6(17)4(26-10)1-2-29(19,20)27-31(24,25)28-30(21,22)23/h1-4,6-7,10,17-18H,(H,19,20)(H,24,25)(H2,11,12,13)(H2,21,22,23)/t4-,6-,7-,10-/m1/s1.

What are the key properties of 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 504.18 g/mol, XLogP of -1.65, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 90838874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).