3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate

C12H16N7O4P — CID 176583509

IUPAC3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate
SMILESCn1c[n+](CCCOP(=O)([O-])n2ccnc2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C12H16N7O4P/c1-17-8-18(10-9(17)11(20)16-12(13)15-10)4-2-6-23-24(21,22)19-5-3-14-7-19/h3,5,7-8H,2,4,6H2,1H3,(H3-,13,15,16,20,21,22)
InChIKeyBRMIGRCETDNZQH-UHFFFAOYSA-N
MW353.28 g/mol
LogP-1.25
Rot. Bonds6

About 3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate

3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate (PubChem CID 176583509) has the molecular formula C12H16N7O4P and a molecular weight of 353.28 g/mol. Its IUPAC name is 3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate.

Molecular Properties

Compound Name3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate
PubChem CID176583509
Molecular FormulaC12H16N7O4P
Molecular Weight353.28 g/mol
Exact Mass353.10
IUPAC Name3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate
SMILESCn1c[n+](CCCOP(=O)([O-])n2ccnc2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C12H16N7O4P/c1-17-8-18(10-9(17)11(20)16-12(13)15-10)4-2-6-23-24(21,22)19-5-3-14-7-19/h3,5,7-8H,2,4,6H2,1H3,(H3-,13,15,16,20,21,22)
InChIKeyBRMIGRCETDNZQH-UHFFFAOYSA-N
XLogP-1.25
TPSA147.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one
CID 136602707
[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 136610464
sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 175918762
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 172878659
[2-[[2-amino-6-oxo-7-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-1H-purin-9-ium-9-yl]methoxy]ethoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 148692240
[(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate
CID 136784484
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 153411207
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate
CID 169016900
[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate
CID 172744388
disodium;[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 172641500
[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate
CID 153452605

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate?
The IUPAC name of 3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate (CID 176583509) is 3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate.
What is the SMILES notation for 3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate?
The canonical SMILES for 3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate is Cn1c[n+](CCCOP(=O)([O-])n2ccnc2)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate?
The InChIKey is BRMIGRCETDNZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N7O4P/c1-17-8-18(10-9(17)11(20)16-12(13)15-10)4-2-6-23-24(21,22)19-5-3-14-7-19/h3,5,7-8H,2,4,6H2,1H3,(H3-,13,15,16,20,21,22).
What are the key properties of 3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate?
3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate has a molecular weight of 353.28 g/mol, XLogP of -1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate is sourced from PubChem (CID 176583509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).