hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide

C11H13N7O6P2+2 — CID 162030735

IUPAChydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.Nc1ncnc2nc[nH]c12.O=[P+](O)O[P+](=O)O
InChIInChI=1S/C6H6N2O.C5H5N5.O5P2/c7-6(9)5-2-1-3-8-4-5;6-4-3-5(9-1-7-3)10-2-8-4;1-6(2)5-7(3)4/h1-4H,(H2,7,9);1-2H,(H3,6,7,8,9,10);/p+2
InChIKeyXBFCPBGNSFKDSM-UHFFFAOYSA-P
MW401.22 g/mol
LogP0.42
Rot. Bonds3

About hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide

hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide (PubChem CID 162030735) has the molecular formula C11H13N7O6P2+2 and a molecular weight of 401.22 g/mol. Its IUPAC name is hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide.

Molecular Properties

Compound Namehydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide
PubChem CID162030735
Molecular FormulaC11H13N7O6P2+2
Molecular Weight401.22 g/mol
Exact Mass401.04
IUPAC Namehydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.Nc1ncnc2nc[nH]c12.O=[P+](O)O[P+](=O)O
InChIInChI=1S/C6H6N2O.C5H5N5.O5P2/c7-6(9)5-2-1-3-8-4-5;6-4-3-5(9-1-7-3)10-2-8-4;1-6(2)5-7(3)4/h1-4H,(H2,7,9);1-2H,(H3,6,7,8,9,10);/p+2
InChIKeyXBFCPBGNSFKDSM-UHFFFAOYSA-P
XLogP0.42
TPSA220.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methanol;bis(7H-purin-6-amine);bis(pyridine-3-carboxamide)
CID 67811269
hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide
CID 68901215
benzamide;7H-purin-6-amine
CID 66705736
N-acetylpyridine-3-carboxamide;7H-purin-6-amine
CID 66746855
5-aminopyridine-3-carboxamide;7H-purin-6-amine
CID 22262480
2-amino-3,7-dihydropurine-6-thione;pyridine-3-carboxamide
CID 87370042
3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide
CID 70618273
N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carboxamide;7H-purin-6-amine
CID 175045440
CID 175154223
CID 175154223
7H-purin-6-amine;hydrochloride
CID 169432832
methane;pyridine-3-carboxamide
CID 19390506
CID 67796265
CID 67796265

Frequently Asked Questions

What is the IUPAC name of hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide?
The IUPAC name of hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide (CID 162030735) is hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide.
What is the SMILES notation for hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide?
The canonical SMILES for hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide is NC(=O)c1cccnc1.Nc1ncnc2nc[nH]c12.O=[P+](O)O[P+](=O)O.
What is the InChIKey of hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide?
The InChIKey is XBFCPBGNSFKDSM-UHFFFAOYSA-P. The full InChI is InChI=1S/C6H6N2O.C5H5N5.O5P2/c7-6(9)5-2-1-3-8-4-5;6-4-3-5(9-1-7-3)10-2-8-4;1-6(2)5-7(3)4/h1-4H,(H2,7,9);1-2H,(H3,6,7,8,9,10);/p+2.
What are the key properties of hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide?
hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide has a molecular weight of 401.22 g/mol, XLogP of 0.42, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;7H-purin-6-amine;pyridine-3-carboxamide is sourced from PubChem (CID 162030735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).