(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane

C9H18N5O5P — CID 135724745

IUPAC(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane
SMILESCCCOC.Nc1nc2c(c(=O)[nH]1)NCN2P(=O)(O)O
InChIInChI=1S/C5H8N5O4P.C4H10O/c6-5-8-3-2(4(11)9-5)7-1-10(3)15(12,13)14;1-3-4-5-2/h7H,1H2,(H2,12,13,14)(H3,6,8,9,11);3-4H2,1-2H3
InChIKeyMDYQTGBUJIWTEW-UHFFFAOYSA-N
MW307.25 g/mol
LogP-0.32
Rot. Bonds3

About (2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane

(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane (PubChem CID 135724745) has the molecular formula C9H18N5O5P and a molecular weight of 307.25 g/mol. Its IUPAC name is (2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane.

Molecular Properties

Compound Name(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane
PubChem CID135724745
Molecular FormulaC9H18N5O5P
Molecular Weight307.25 g/mol
Exact Mass307.10
IUPAC Name(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane
SMILESCCCOC.Nc1nc2c(c(=O)[nH]1)NCN2P(=O)(O)O
InChIInChI=1S/C5H8N5O4P.C4H10O/c6-5-8-3-2(4(11)9-5)7-1-10(3)15(12,13)14;1-3-4-5-2/h7H,1H2,(H2,12,13,14)(H3,6,8,9,11);3-4H2,1-2H3
InChIKeyMDYQTGBUJIWTEW-UHFFFAOYSA-N
XLogP-0.32
TPSA153.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one
CID 135668175
sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride
CID 173319638
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate
CID 135678206
2-amino-3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 174877526
2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
CID 136623179
[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate
CID 135678226
sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride
CID 173346472
2-amino-6-(propoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 135674617
[(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
CID 135965951
[(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite
CID 174014372
[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate
CID 135678230
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate
CID 135678227

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane?
The IUPAC name of (2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane (CID 135724745) is (2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane.
What is the SMILES notation for (2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane?
The canonical SMILES for (2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane is CCCOC.Nc1nc2c(c(=O)[nH]1)NCN2P(=O)(O)O.
What is the InChIKey of (2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane?
The InChIKey is MDYQTGBUJIWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N5O4P.C4H10O/c6-5-8-3-2(4(11)9-5)7-1-10(3)15(12,13)14;1-3-4-5-2/h7H,1H2,(H2,12,13,14)(H3,6,8,9,11);3-4H2,1-2H3.
What are the key properties of (2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane?
(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane has a molecular weight of 307.25 g/mol, XLogP of -0.32, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane is sourced from PubChem (CID 135724745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).