(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

C16H22N5O7+ — CID 58754480

IUPAC(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
SMILESC[C@]1(C(=O)O)Nc2c3ncn([C@H]4CC(O)[C@@H](CO)O4)c3nc[n+]2[C@](C)(O)[C@@H]1O
InChIInChI=1S/C16H21N5O7/c1-15(14(25)26)13(24)16(2,27)21-6-18-11-10(12(21)19-15)17-5-20(11)9-3-7(23)8(4-22)28-9/h5-9,13,22-24,27H,3-4H2,1-2H3,(H,25,26)/p+1/t7?,8-,9-,13-,15+,16-/m1/s1
InChIKeyVRTUSOYRKPJHHK-GUWMHBFCSA-O
MW396.38 g/mol
LogP-2.35
Rot. Bonds3

About (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

(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 (PubChem CID 58754480) has the molecular formula C16H22N5O7+ and a molecular weight of 396.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58754480
Molecular FormulaC16H22N5O7+
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name(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
SMILESC[C@]1(C(=O)O)Nc2c3ncn([C@H]4CC(O)[C@@H](CO)O4)c3nc[n+]2[C@](C)(O)[C@@H]1O
InChIInChI=1S/C16H21N5O7/c1-15(14(25)26)13(24)16(2,27)21-6-18-11-10(12(21)19-15)17-5-20(11)9-3-7(23)8(4-22)28-9/h5-9,13,22-24,27H,3-4H2,1-2H3,(H,25,26)/p+1/t7?,8-,9-,13-,15+,16-/m1/s1
InChIKeyVRTUSOYRKPJHHK-GUWMHBFCSA-O
XLogP-2.35
TPSA174.07 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 5-2.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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,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
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
(6S,8S)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 135801427
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
CID 135513860
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10902839

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(C(=O)O)Nc2c3ncn([C@H]4CC(O)[C@@H](CO)O4)c3nc[n+]2[C@](C)(O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is VRTUSOYRKPJHHK-GUWMHBFCSA-O. The full InChI is InChI=1S/C16H21N5O7/c1-15(14(25)26)13(24)16(2,27)21-6-18-11-10(12(21)19-15)17-5-20(11)9-3-7(23)8(4-22)28-9/h5-9,13,22-24,27H,3-4H2,1-2H3,(H,25,26)/p+1/t7?,8-,9-,13-,15+,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.38 g/mol, XLogP of -2.35, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58754480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).