[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate

C9H15N6O9P — CID 173315402

About [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate

[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate (PubChem CID 173315402) has the molecular formula C9H15N6O9P and a molecular weight of 382.23 g/mol. Its IUPAC name is [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate
• PubChem CID: 173315402
• Molecular Formula: C9H15N6O9P
• Molecular Weight: 382.23 g/mol
• Exact Mass: 382.06
• IUPAC Name: [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate
• SMILES: Nc1nc2c(c(=O)[nH]1)N(OP(=O)(O)O)NN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C9H15N6O9P/c10-9-11-6-3(7(19)12-9)15(24-25(20,21)22)13-14(6)8-5(18)4(17)2(1-16)23-8/h2,4-5,8,13,16-18H,1H2,(H2,20,21,22)(H3,10,11,12,19)/t2-,4-,5-,8-/m1/s1
• InChIKey: CMXHQHDKJLCDBZ-UMMCILCDSA-N
• XLogP: -4.14
• TPSA: 226.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	382.23
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate?

The IUPAC name of [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate (CID 173315402) is [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate.

What is the SMILES notation for [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate?

The canonical SMILES for [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate is Nc1nc2c(c(=O)[nH]1)N(OP(=O)(O)O)NN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate?

The InChIKey is CMXHQHDKJLCDBZ-UMMCILCDSA-N. The full InChI is InChI=1S/C9H15N6O9P/c10-9-11-6-3(7(19)12-9)15(24-25(20,21)22)13-14(6)8-5(18)4(17)2(1-16)23-8/h2,4-5,8,13,16-18H,1H2,(H2,20,21,22)(H3,10,11,12,19)/t2-,4-,5-,8-/m1/s1.

What are the key properties of [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate?

[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate has a molecular weight of 382.23 g/mol, XLogP of -4.14, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate is sourced from PubChem (CID 173315402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).