2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal

C15H22N9O12P — CID 174461170

About 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal

2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal (PubChem CID 174461170) has the molecular formula C15H22N9O12P and a molecular weight of 551.37 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal.

Molecular Properties

• Compound Name: 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal
• PubChem CID: 174461170
• Molecular Formula: C15H22N9O12P
• Molecular Weight: 551.37 g/mol
• Exact Mass: 551.11
• IUPAC Name: 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal
• SMILES: Nc1nc2nc[nH]c2c(=O)[nH]1.O=CC(O)C(O)C(O)CO.O=P(O)(O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
• InChI: InChI=1S/C5H5N5O.C5H4N4O2.C5H10O5.H3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;10-4-2-3(7-1-6-2)8-5(11)9-4;6-1-3(8)5(10)4(9)2-7;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);1H,(H3,6,7,8,9,10,11);1,3-5,7-10H,2H2;(H3,1,2,3,4)
• InChIKey: DGCFJTAESGIIBS-UHFFFAOYSA-N
• XLogP: -5.50
• TPSA: 370.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.37
LogP ≤ 5	-5.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal?

The IUPAC name of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal (CID 174461170) is 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal.

What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal?

The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal is Nc1nc2nc[nH]c2c(=O)[nH]1.O=CC(O)C(O)C(O)CO.O=P(O)(O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.

What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal?

The InChIKey is DGCFJTAESGIIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O.C5H4N4O2.C5H10O5.H3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;10-4-2-3(7-1-6-2)8-5(11)9-4;6-1-3(8)5(10)4(9)2-7;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);1H,(H3,6,7,8,9,10,11);1,3-5,7-10H,2H2;(H3,1,2,3,4).

What are the key properties of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal?

2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal has a molecular weight of 551.37 g/mol, XLogP of -5.50, 4 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 174461170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).