sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride

C9H17N5NaO6P — CID 173319638

IUPACsodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride
SMILESCC(OCOCN1CNc2c1nc(N)[nH]c2=O)P(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C9H16N5O6P.Na.H/c1-5(21(16,17)18)20-4-19-3-14-2-11-6-7(14)12-9(10)13-8(6)15;;/h5,11H,2-4H2,1H3,(H2,16,17,18)(H3,10,12,13,15);;/q;+1;-1
InChIKeyKXYKIQPOJMFGLK-UHFFFAOYSA-N
MW345.23 g/mol
LogP-3.87
Rot. Bonds6

About sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride

sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride (PubChem CID 173319638) has the molecular formula C9H17N5NaO6P and a molecular weight of 345.23 g/mol. Its IUPAC name is sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride.

Molecular Properties

Compound Namesodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride
PubChem CID173319638
Molecular FormulaC9H17N5NaO6P
Molecular Weight345.23 g/mol
Exact Mass345.08
IUPAC Namesodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride
SMILESCC(OCOCN1CNc2c1nc(N)[nH]c2=O)P(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C9H16N5O6P.Na.H/c1-5(21(16,17)18)20-4-19-3-14-2-11-6-7(14)12-9(10)13-8(6)15;;/h5,11H,2-4H2,1H3,(H2,16,17,18)(H3,10,12,13,15);;/q;+1;-1
InChIKeyKXYKIQPOJMFGLK-UHFFFAOYSA-N
XLogP-3.87
TPSA163.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 5-3.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 174877526
sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride
CID 173346472
(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane
CID 135724745
2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
CID 136623179
[(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
CID 135965951
2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one
CID 135668175
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate
CID 135678206
[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate
CID 135678226
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
2-amino-6-(2-methylpropoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 135998865
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride?
The IUPAC name of sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride (CID 173319638) is sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride.
What is the SMILES notation for sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride?
The canonical SMILES for sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride is CC(OCOCN1CNc2c1nc(N)[nH]c2=O)P(=O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride?
The InChIKey is KXYKIQPOJMFGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N5O6P.Na.H/c1-5(21(16,17)18)20-4-19-3-14-2-11-6-7(14)12-9(10)13-8(6)15;;/h5,11H,2-4H2,1H3,(H2,16,17,18)(H3,10,12,13,15);;/q;+1;-1.
What are the key properties of sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride?
sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride has a molecular weight of 345.23 g/mol, XLogP of -3.87, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride is sourced from PubChem (CID 173319638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).