2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid

C13H14N3O5+ — CID 139216585

IUPAC2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid
SMILESC[N+]1=C(N)NC2(O)c3ccccc3C(=O)C2(O)C1C(=O)O
InChIInChI=1S/C13H13N3O5/c1-16-8(10(18)19)12(20)9(17)6-4-2-3-5-7(6)13(12,21)15-11(16)14/h2-5,8,20-21H,1H3,(H3,14,15,18,19)/p+1
InChIKeyHZZLUUXXWCRBSZ-UHFFFAOYSA-O
MW292.27 g/mol
LogP-2.23
Rot. Bonds1

About 2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid

2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid (PubChem CID 139216585) has the molecular formula C13H14N3O5+ and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid
PubChem CID139216585
Molecular FormulaC13H14N3O5+
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid
SMILESC[N+]1=C(N)NC2(O)c3ccccc3C(=O)C2(O)C1C(=O)O
InChIInChI=1S/C13H13N3O5/c1-16-8(10(18)19)12(20)9(17)6-4-2-3-5-7(6)13(12,21)15-11(16)14/h2-5,8,20-21H,1H3,(H3,14,15,18,19)/p+1
InChIKeyHZZLUUXXWCRBSZ-UHFFFAOYSA-O
XLogP-2.23
TPSA135.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 5-2.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 682274
cyclopentyl 3a,8b-dihydroxy-2-methylidene-4-oxo-1,3-dihydroindeno[1,2-b]pyrrole-3-carboxylate
CID 5121985
(3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile
CID 682504
3-acetyl-3a,8b-dihydroxy-2-methyl-3H-indeno[1,2-b]pyrrol-4-one
CID 78435463
2,2,3,3-tetrahydroxyinden-1-one
CID 141431232
3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one
CID 12996970
1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid
CID 609537
(3R)-3-hydroxy-3-propan-2-yl-2H-isoindol-1-one
CID 124705216
N-[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]acetamide
CID 95561425
8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 13182754
(4bR,9bR)-4b,7,9b-trihydroxy-8-methoxy-5H-indeno[1,2-b]indol-10-one
CID 11077411
propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 7098799

Frequently Asked Questions

What is the IUPAC name of 2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid?
The IUPAC name of 2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid (CID 139216585) is 2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid.
What is the SMILES notation for 2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid?
The canonical SMILES for 2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid is C[N+]1=C(N)NC2(O)c3ccccc3C(=O)C2(O)C1C(=O)O.
What is the InChIKey of 2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid?
The InChIKey is HZZLUUXXWCRBSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13N3O5/c1-16-8(10(18)19)12(20)9(17)6-4-2-3-5-7(6)13(12,21)15-11(16)14/h2-5,8,20-21H,1H3,(H3,14,15,18,19)/p+1.
What are the key properties of 2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid?
2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid has a molecular weight of 292.27 g/mol, XLogP of -2.23, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid is sourced from PubChem (CID 139216585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).