2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium

C10H18N6O4P+ — CID 175338398

IUPAC2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium
SMILES[H]/N=c1\ncn(OP(=O)(O)OCC[N+](C)(C)C)c2nc[nH]c12
InChIInChI=1S/C10H17N6O4P/c1-16(2,3)4-5-19-21(17,18)20-15-7-14-9(11)8-10(15)13-6-12-8/h6-7,11H,4-5H2,1-3H3,(H-,12,13,17,18)/p+1/b11-9-
InChIKeyGEIDSVOXQSLBQX-LUAWRHEFSA-O
MW317.27 g/mol
LogP-0.51
Rot. Bonds6

About 2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 175338398) has the molecular formula C10H18N6O4P+ and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID175338398
Molecular FormulaC10H18N6O4P+
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Name2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium
SMILES[H]/N=c1\ncn(OP(=O)(O)OCC[N+](C)(C)C)c2nc[nH]c12
InChIInChI=1S/C10H17N6O4P/c1-16(2,3)4-5-19-21(17,18)20-15-7-14-9(11)8-10(15)13-6-12-8/h6-7,11H,4-5H2,1-3H3,(H-,12,13,17,18)/p+1/b11-9-
InChIKeyGEIDSVOXQSLBQX-LUAWRHEFSA-O
XLogP-0.51
TPSA126.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135502120
3-[(2-methylphenyl)methyl]-7H-purin-6-imine
CID 135435061
3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine
CID 139308666
(2R)-3-(6-imino-7H-purin-3-yl)propane-1,2-diol
CID 135839799
2-[hydroxy(2-phenoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10881215
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550
3-(cyclohexylmethyl)-7H-purin-6-imine
CID 135435073
[(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate
CID 135471365
2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 175231665
2-[(2-aminophenoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 19380802
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium (CID 175338398) is 2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium is [H]/N=c1\ncn(OP(=O)(O)OCC[N+](C)(C)C)c2nc[nH]c12.
What is the InChIKey of 2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GEIDSVOXQSLBQX-LUAWRHEFSA-O. The full InChI is InChI=1S/C10H17N6O4P/c1-16(2,3)4-5-19-21(17,18)20-15-7-14-9(11)8-10(15)13-6-12-8/h6-7,11H,4-5H2,1-3H3,(H-,12,13,17,18)/p+1/b11-9-.
What are the key properties of 2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 317.27 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(6-imino-7H-purin-3-yl)oxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175338398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).