7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid

C14H18N5O4+ — CID 58754402

IUPAC7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid
SMILESC=CCn1cnc2c3[n+](cnc21)C(C)(O)C(O)C(C)(C(=O)O)N3
InChIInChI=1S/C14H17N5O4/c1-4-5-18-6-15-8-9(18)16-7-19-10(8)17-13(2,12(21)22)11(20)14(19,3)23/h4,6-7,11,20,23H,1,5H2,2-3H3,(H,21,22)/p+1
InChIKeyJPGIAOBCYZRGFF-UHFFFAOYSA-O
MW320.33 g/mol
LogP-0.80
Rot. Bonds3

About 7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid

7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid (PubChem CID 58754402) has the molecular formula C14H18N5O4+ and a molecular weight of 320.33 g/mol. Its IUPAC name is 7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid.

Molecular Properties

Compound Name7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid
PubChem CID58754402
Molecular FormulaC14H18N5O4+
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Name7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid
SMILESC=CCn1cnc2c3[n+](cnc21)C(C)(O)C(O)C(C)(C(=O)O)N3
InChIInChI=1S/C14H17N5O4/c1-4-5-18-6-15-8-9(18)16-7-19-10(8)17-13(2,12(21)22)11(20)14(19,3)23/h4,6-7,11,20,23H,1,5H2,2-3H3,(H,21,22)/p+1
InChIKeyJPGIAOBCYZRGFF-UHFFFAOYSA-O
XLogP-0.80
TPSA124.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7,8-dihydroxy-7,9-dimethyl-3-propyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid
CID 58754409
(7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate
CID 90683313
(7R,8R,9S)-7,8-dihydroxy-3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,9-dimethyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid
CID 58754480
(7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate
CID 11323431
9-benzyl-1-prop-2-enylpurin-6-one
CID 517904
2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride
CID 19969749
9-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-1-prop-2-enylpurin-6-one
CID 73236689
6-prop-2-enoxy-9-prop-2-enylpurin-2-amine
CID 18365135
9-(3-methylbut-2-enyl)purine-6-carboxamide
CID 10105292
N-benzyl-9-prop-2-enylpurin-6-amine
CID 1258251
2-chloro-N,9-bis(prop-2-enyl)purin-6-amine
CID 10490871
ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid?
The IUPAC name of 7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid (CID 58754402) is 7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid.
What is the SMILES notation for 7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid?
The canonical SMILES for 7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid is C=CCn1cnc2c3[n+](cnc21)C(C)(O)C(O)C(C)(C(=O)O)N3.
What is the InChIKey of 7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid?
The InChIKey is JPGIAOBCYZRGFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N5O4/c1-4-5-18-6-15-8-9(18)16-7-19-10(8)17-13(2,12(21)22)11(20)14(19,3)23/h4,6-7,11,20,23H,1,5H2,2-3H3,(H,21,22)/p+1.
What are the key properties of 7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid?
7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid has a molecular weight of 320.33 g/mol, XLogP of -0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid is sourced from PubChem (CID 58754402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).