(7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate

C14H15N5O4 — CID 90683313

IUPAC(7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate
SMILESC#CCn1cnc2c3[n+](cnc21)[C@](C)(O)[C@H](O)[C@@](C)(C(=O)[O-])N3
InChIInChI=1S/C14H15N5O4/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/h1,6-7,11,20,23H,5H2,2-3H3,(H,21,22)/t11-,13+,14-/m1/s1
InChIKeyYVFVDFCROVYESJ-KWCYVHTRSA-N
MW317.31 g/mol
LogP-2.69
Rot. Bonds2

About (7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate

(7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate (PubChem CID 90683313) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is (7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate.

Molecular Properties

Compound Name(7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate
PubChem CID90683313
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name(7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate
SMILESC#CCn1cnc2c3[n+](cnc21)[C@](C)(O)[C@H](O)[C@@](C)(C(=O)[O-])N3
InChIInChI=1S/C14H15N5O4/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/h1,6-7,11,20,23H,5H2,2-3H3,(H,21,22)/t11-,13+,14-/m1/s1
InChIKeyYVFVDFCROVYESJ-KWCYVHTRSA-N
XLogP-2.69
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 5-2.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,8-dihydroxy-7,9-dimethyl-3-propyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid
CID 58754409
7,8-dihydroxy-7,9-dimethyl-3-prop-2-enyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylic acid
CID 58754402
(7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate
CID 11323431
(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
2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine
CID 140535355
2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine
CID 11667459
calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate)
CID 140508706
trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol
CID 89327712
6-ethyl-3-prop-2-ynylpyrimidin-4-one
CID 130725385
1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
CID 10353992
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(methoxymethyl)-2-methyloxolane-3,4-diol
CID 144766649
5,6-dichloro-3-prop-2-ynylpyrimidin-4-one
CID 114583014

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate?
The IUPAC name of (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) is (7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate.
What is the SMILES notation for (7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate?
The canonical SMILES for (7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate is C#CCn1cnc2c3[n+](cnc21)[C@](C)(O)[C@H](O)[C@@](C)(C(=O)[O-])N3.
What is the InChIKey of (7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate?
The InChIKey is YVFVDFCROVYESJ-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H15N5O4/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/h1,6-7,11,20,23H,5H2,2-3H3,(H,21,22)/t11-,13+,14-/m1/s1.
What are the key properties of (7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate?
(7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate has a molecular weight of 317.31 g/mol, XLogP of -2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S)-7,8-dihydroxy-7,9-dimethyl-3-prop-2-ynyl-8,10-dihydropyrimido[2,1-f]purin-6-ium-9-carboxylate is sourced from PubChem (CID 90683313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).