(6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid

C5H8N5O6P2+ — CID 123235148

IUPAC(6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid
SMILESNc1nc(P(=O)(O)OP(=O)(O)O)nc2[nH+]c[nH]c12
InChIInChI=1S/C5H7N5O6P2/c6-3-2-4(8-1-7-2)10-5(9-3)17(11,12)16-18(13,14)15/h1H,(H,11,12)(H2,13,14,15)(H3,6,7,8,9,10)/p+1
InChIKeyYMORVZHYYBBEMJ-UHFFFAOYSA-O
MW296.10 g/mol
LogP-1.73
Rot. Bonds3

About (6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid

(6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid (PubChem CID 123235148) has the molecular formula C5H8N5O6P2+ and a molecular weight of 296.10 g/mol. Its IUPAC name is (6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid.

Molecular Properties

Compound Name(6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid
PubChem CID123235148
Molecular FormulaC5H8N5O6P2+
Molecular Weight296.10 g/mol
Exact Mass295.99
IUPAC Name(6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid
SMILESNc1nc(P(=O)(O)OP(=O)(O)O)nc2[nH+]c[nH]c12
InChIInChI=1S/C5H7N5O6P2/c6-3-2-4(8-1-7-2)10-5(9-3)17(11,12)16-18(13,14)15/h1H,(H,11,12)(H2,13,14,15)(H3,6,7,8,9,10)/p+1
InChIKeyYMORVZHYYBBEMJ-UHFFFAOYSA-O
XLogP-1.73
TPSA185.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.10
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid?
The IUPAC name of (6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid (CID 123235148) is (6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid.
What is the SMILES notation for (6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid?
The canonical SMILES for (6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid is Nc1nc(P(=O)(O)OP(=O)(O)O)nc2[nH+]c[nH]c12.
What is the InChIKey of (6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid?
The InChIKey is YMORVZHYYBBEMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H7N5O6P2/c6-3-2-4(8-1-7-2)10-5(9-3)17(11,12)16-18(13,14)15/h1H,(H,11,12)(H2,13,14,15)(H3,6,7,8,9,10)/p+1.
What are the key properties of (6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid?
(6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid has a molecular weight of 296.10 g/mol, XLogP of -1.73, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-7H-purin-9-ium-2-yl)-phosphonooxyphosphinic acid is sourced from PubChem (CID 123235148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).