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

C10H15N5O11P2 — CID 135600342

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

[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate (PubChem CID 135600342) has the molecular formula C10H15N5O11P2 and a molecular weight of 443.20 g/mol. Its IUPAC name is [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate
• PubChem CID: 135600342
• Molecular Formula: C10H15N5O11P2
• Molecular Weight: 443.20 g/mol
• Exact Mass: 443.02
• IUPAC Name: [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C(OP(=O)(O)O)OP(=O)(O)O)O2)c(=O)[nH]1
• InChI: InChI=1S/C10H15N5O11P2/c11-10-13-7-5(8(17)14-10)12-2-15(7)4-1-3(16)6(24-4)9(25-27(18,19)20)26-28(21,22)23/h2-4,6,9,16H,1H2,(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,4+,6-/m0/s1
• InChIKey: JUPWAMVUQSUYGY-RPDRRWSUSA-N
• XLogP: -2.11
• TPSA: 252.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	443.20
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate?

The IUPAC name of [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate (CID 135600342) is [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate is Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C(OP(=O)(O)O)OP(=O)(O)O)O2)c(=O)[nH]1.

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

The InChIKey is JUPWAMVUQSUYGY-RPDRRWSUSA-N. The full InChI is InChI=1S/C10H15N5O11P2/c11-10-13-7-5(8(17)14-10)12-2-15(7)4-1-3(16)6(24-4)9(25-27(18,19)20)26-28(21,22)23/h2-4,6,9,16H,1H2,(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,4+,6-/m0/s1.

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

[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate has a molecular weight of 443.20 g/mol, XLogP of -2.11, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate is sourced from PubChem (CID 135600342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).