amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid

C11H17N6O6P — CID 5273514

About amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid

amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid (PubChem CID 5273514) has the molecular formula C11H17N6O6P and a molecular weight of 360.27 g/mol. Its IUPAC name is amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid.

Molecular Properties

• Compound Name: amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid
• PubChem CID: 5273514
• Molecular Formula: C11H17N6O6P
• Molecular Weight: 360.27 g/mol
• Exact Mass: 360.09
• IUPAC Name: amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NP(N)(=O)O)ncnc21
• InChI: InChI=1S/C11H17N6O6P/c1-11(20)7(19)5(2-18)23-10(11)17-4-15-6-8(16-24(12,21)22)13-3-14-9(6)17/h3-5,7,10,18-20H,2H2,1H3,(H4,12,13,14,16,21,22)/t5-,7-,10-,11-/m1/s1
• InChIKey: FKFDVRXSTRAHFQ-YRKGHMEHSA-N
• XLogP: -1.70
• TPSA: 188.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.27
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid?

The IUPAC name of amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid (CID 5273514) is amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid.

What is the SMILES notation for amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid?

The canonical SMILES for amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NP(N)(=O)O)ncnc21.

What is the InChIKey of amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid?

The InChIKey is FKFDVRXSTRAHFQ-YRKGHMEHSA-N. The full InChI is InChI=1S/C11H17N6O6P/c1-11(20)7(19)5(2-18)23-10(11)17-4-15-6-8(16-24(12,21)22)13-3-14-9(6)17/h3-5,7,10,18-20H,2H2,1H3,(H4,12,13,14,16,21,22)/t5-,7-,10-,11-/m1/s1.

What are the key properties of amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid?

amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid has a molecular weight of 360.27 g/mol, XLogP of -1.70, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid is sourced from PubChem (CID 5273514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).