2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid

C15H21N10O9P — CID 172838273

About 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid

2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid (PubChem CID 172838273) has the molecular formula C15H21N10O9P and a molecular weight of 516.37 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid.

Molecular Properties

• Compound Name: 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
• PubChem CID: 172838273
• Molecular Formula: C15H21N10O9P
• Molecular Weight: 516.37 g/mol
• Exact Mass: 516.12
• IUPAC Name: 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
• SMILES: Nc1nc2nc[nH]c2c(=O)[nH]1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)O
• InChI: InChI=1S/C10H13N5O4.C5H5N5O.H3O4P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H,(H4,6,7,8,9,10,11);(H3,1,2,3,4)/t4-,6-,7-,10-;;/m1../s1
• InChIKey: WLIRUSUCIFERFL-IDIVVRGQSA-N
• XLogP: -3.68
• TPSA: 317.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.37
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?

The IUPAC name of 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid (CID 172838273) is 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid.

What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?

The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid is Nc1nc2nc[nH]c2c(=O)[nH]1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)O.

What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?

The InChIKey is WLIRUSUCIFERFL-IDIVVRGQSA-N. The full InChI is InChI=1S/C10H13N5O4.C5H5N5O.H3O4P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H,(H4,6,7,8,9,10,11);(H3,1,2,3,4)/t4-,6-,7-,10-;;/m1../s1.

What are the key properties of 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?

2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid has a molecular weight of 516.37 g/mol, XLogP of -3.68, 2 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid is sourced from PubChem (CID 172838273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).