4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate

C7H4N3O3- — CID 135750399

IUPAC4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESO=C([O-])c1c[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C7H5N3O3/c11-6-5-4(9-2-10-6)3(1-8-5)7(12)13/h1-2,8H,(H,12,13)(H,9,10,11)/p-1
InChIKeyHCRPEPKPPKRFIH-UHFFFAOYSA-M
MW178.13 g/mol
LogP-1.39
Rot. Bonds1

About 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate

4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 135750399) has the molecular formula C7H4N3O3- and a molecular weight of 178.13 g/mol. Its IUPAC name is 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID135750399
Molecular FormulaC7H4N3O3-
Molecular Weight178.13 g/mol
Exact Mass178.03
IUPAC Name4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESO=C([O-])c1c[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C7H5N3O3/c11-6-5-4(9-2-10-6)3(1-8-5)7(12)13/h1-2,8H,(H,12,13)(H,9,10,11)/p-1
InChIKeyHCRPEPKPPKRFIH-UHFFFAOYSA-M
XLogP-1.39
TPSA101.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-nitroso-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136608906
7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135783312
lithium 1H-benzimidazole-4-carboxylate
CID 141288016
1,7-dihydropurin-6-one
CID 135546991
7-[(3-hydroxypropylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 135858804
7-[(5S,6R)-5,6-dihydroxypiperidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 163928711
7-(3-hydroxypropoxymethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135408954
7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135858823
7-[[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135723761
7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol
CID 143639833
7-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135475591
7-[(2S,3R,5R)-3-hydroxy-5-methylpyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 142985341

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 135750399) is 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate is O=C([O-])c1c[nH]c2c(=O)[nH]cnc12.
What is the InChIKey of 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is HCRPEPKPPKRFIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5N3O3/c11-6-5-4(9-2-10-6)3(1-8-5)7(12)13/h1-2,8H,(H,12,13)(H,9,10,11)/p-1.
What are the key properties of 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate?
4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 178.13 g/mol, XLogP of -1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 135750399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).