[5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C15H24N5O14P2+ — CID 1008

About [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 1008) has the molecular formula C15H24N5O14P2+ and a molecular weight of 560.33 g/mol. Its IUPAC name is [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 1008
• Molecular Formula: C15H24N5O14P2+
• Molecular Weight: 560.33 g/mol
• Exact Mass: 560.08
• IUPAC Name: [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2nc[n+]1C1OC(COP(=O)(O)O)C(O)C1O
• InChI: InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H4,25,26,27,28,29,30)/p+1
• InChIKey: PJTKTOMRVMPIEN-UHFFFAOYSA-O
• XLogP: -4.24
• TPSA: 293.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.33
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 1008) is [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2nc[n+]1C1OC(COP(=O)(O)O)C(O)C1O.

What is the InChIKey of [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is PJTKTOMRVMPIEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H4,25,26,27,28,29,30)/p+1.

What are the key properties of [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 560.33 g/mol, XLogP of -4.24, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 1008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).