[(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C10H16N6O11P2 — CID 136593645

About [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 136593645) has the molecular formula C10H16N6O11P2 and a molecular weight of 458.22 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 136593645
• Molecular Formula: C10H16N6O11P2
• Molecular Weight: 458.22 g/mol
• Exact Mass: 458.04
• IUPAC Name: [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@]2(N)O)c(=O)[nH]1
• InChI: InChI=1S/C10H16N6O11P2/c11-9-14-6-4(7(17)15-9)13-2-16(6)8-10(12,18)5(27-29(22,23)24)3(26-8)1-25-28(19,20)21/h2-3,5,8,18H,1,12H2,(H2,19,20,21)(H2,22,23,24)(H3,11,14,15,17)/t3-,5-,8-,10-/m1/s1
• InChIKey: JIZKUMSEDCKXGO-AEHJODJJSA-N
• XLogP: -3.17
• TPSA: 278.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.22
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 136593645) is [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@]2(N)O)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is JIZKUMSEDCKXGO-AEHJODJJSA-N. The full InChI is InChI=1S/C10H16N6O11P2/c11-9-14-6-4(7(17)15-9)13-2-16(6)8-10(12,18)5(27-29(22,23)24)3(26-8)1-25-28(19,20)21/h2-3,5,8,18H,1,12H2,(H2,19,20,21)(H2,22,23,24)(H3,11,14,15,17)/t3-,5-,8-,10-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 458.22 g/mol, XLogP of -3.17, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 136593645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).