(7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate

C11H13N5O4 — CID 11323431

IUPAC(7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate
SMILESC[C@]1(C(=O)[O-])Nc2c3[nH]cnc3nc[n+]2[C@](C)(O)[C@H]1O
InChIInChI=1S/C11H13N5O4/c1-10(9(18)19)8(17)11(2,20)16-4-14-6-5(7(16)15-10)12-3-13-6/h3-4,8,17,20H,1-2H3,(H2,12,13,15,18,19)/t8-,10-,11+/m0/s1
InChIKeyOQPJWDNHTPAGBZ-INTQDDNPSA-N
MW279.26 g/mol
LogP-2.79
Rot. Bonds1

About (7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate

(7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate (PubChem CID 11323431) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is (7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate.

Molecular Properties

Compound Name(7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate
PubChem CID11323431
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name(7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate
SMILESC[C@]1(C(=O)[O-])Nc2c3[nH]cnc3nc[n+]2[C@](C)(O)[C@H]1O
InChIInChI=1S/C11H13N5O4/c1-10(9(18)19)8(17)11(2,20)16-4-14-6-5(7(16)15-10)12-3-13-6/h3-4,8,17,20H,1-2H3,(H2,12,13,15,18,19)/t8-,10-,11+/m0/s1
InChIKeyOQPJWDNHTPAGBZ-INTQDDNPSA-N
XLogP-2.79
TPSA138.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-2.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(6R,7R)-6,7-dihydroxy-6-methyl-5,7-dihydro-1H-imidazo[1,2-a]purin-9-one
CID 136774430
(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-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide
CID 166358719
1,7-dihydropurin-6-one
CID 135546991
3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate
CID 58754410
6-chloro-7H-purine;propan-2-one
CID 87503855
azane;1,7-dihydropurin-6-one
CID 158320966
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
sodium;2-hydroxypropanoate;7H-purin-6-amine
CID 175024161

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate?
The IUPAC name of (7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate (CID 11323431) is (7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate.
What is the SMILES notation for (7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate?
The canonical SMILES for (7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate is C[C@]1(C(=O)[O-])Nc2c3[nH]cnc3nc[n+]2[C@](C)(O)[C@H]1O.
What is the InChIKey of (7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate?
The InChIKey is OQPJWDNHTPAGBZ-INTQDDNPSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-10(9(18)19)8(17)11(2,20)16-4-14-6-5(7(16)15-10)12-3-13-6/h3-4,8,17,20H,1-2H3,(H2,12,13,15,18,19)/t8-,10-,11+/m0/s1.
What are the key properties of (7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate?
(7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate has a molecular weight of 279.26 g/mol, XLogP of -2.79, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S)-7,8-dihydroxy-7,9-dimethyl-8,10-dihydro-1H-pyrimido[2,1-f]purin-6-ium-9-carboxylate is sourced from PubChem (CID 11323431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).