3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

C10H12N4O4 — CID 3083736

IUPAC3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESNc1ccn(C2C=CC(N)C(C(=O)O)O2)c(=O)n1
InChIInChI=1S/C10H12N4O4/c11-5-1-2-7(18-8(5)9(15)16)14-4-3-6(12)13-10(14)17/h1-5,7-8H,11H2,(H,15,16)(H2,12,13,17)
InChIKeyBCIARWGCSQRQRH-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.31
Rot. Bonds2

About 3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 3083736) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
PubChem CID3083736
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESNc1ccn(C2C=CC(N)C(C(=O)O)O2)c(=O)n1
InChIInChI=1S/C10H12N4O4/c11-5-1-2-7(18-8(5)9(15)16)14-4-3-6(12)13-10(14)17/h1-5,7-8H,11H2,(H,15,16)(H2,12,13,17)
InChIKeyBCIARWGCSQRQRH-UHFFFAOYSA-N
XLogP-1.31
TPSA133.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 169435689
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate
CID 70382951
1-[(2R,3R,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 91488431
(2S,3S,4S,5R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 121225533
(2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide
CID 21125866
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10848727
4-amino-1-[(2R,5S)-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 166811766
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 13188950
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
The IUPAC name of 3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid (CID 3083736) is 3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
The canonical SMILES for 3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid is Nc1ccn(C2C=CC(N)C(C(=O)O)O2)c(=O)n1.
What is the InChIKey of 3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
The InChIKey is BCIARWGCSQRQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c11-5-1-2-7(18-8(5)9(15)16)14-4-3-6(12)13-10(14)17/h1-5,7-8H,11H2,(H,15,16)(H2,12,13,17).
What are the key properties of 3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 252.23 g/mol, XLogP of -1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 3083736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).