2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid

C12H14N6O6 — CID 175028795

IUPAC2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid
SMILESNC1=NC(=O)NCC1(CC(=O)O)C(C(=O)O)n1ccc(N)nc1=O
InChIInChI=1S/C12H14N6O6/c13-5-1-2-18(11(24)16-5)7(8(21)22)12(3-6(19)20)4-15-10(23)17-9(12)14/h1-2,7H,3-4H2,(H,19,20)(H,21,22)(H2,13,16,24)(H3,14,15,17,23)
InChIKeyCKDWCQPWDQBAGV-UHFFFAOYSA-N
MW338.28 g/mol
LogP-2.01
Rot. Bonds5

About 2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid

2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid (PubChem CID 175028795) has the molecular formula C12H14N6O6 and a molecular weight of 338.28 g/mol. Its IUPAC name is 2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid
PubChem CID175028795
Molecular FormulaC12H14N6O6
Molecular Weight338.28 g/mol
Exact Mass338.10
IUPAC Name2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid
SMILESNC1=NC(=O)NCC1(CC(=O)O)C(C(=O)O)n1ccc(N)nc1=O
InChIInChI=1S/C12H14N6O6/c13-5-1-2-18(11(24)16-5)7(8(21)22)12(3-6(19)20)4-15-10(23)17-9(12)14/h1-2,7H,3-4H2,(H,19,20)(H,21,22)(H2,13,16,24)(H3,14,15,17,23)
InChIKeyCKDWCQPWDQBAGV-UHFFFAOYSA-N
XLogP-2.01
TPSA202.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid (CID 175028795) is 2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid is NC1=NC(=O)NCC1(CC(=O)O)C(C(=O)O)n1ccc(N)nc1=O.
What is the InChIKey of 2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid?
The InChIKey is CKDWCQPWDQBAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O6/c13-5-1-2-18(11(24)16-5)7(8(21)22)12(3-6(19)20)4-15-10(23)17-9(12)14/h1-2,7H,3-4H2,(H,19,20)(H,21,22)(H2,13,16,24)(H3,14,15,17,23).
What are the key properties of 2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid?
2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid has a molecular weight of 338.28 g/mol, XLogP of -2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(carboxymethyl)-2-oxo-1,6-dihydropyrimidin-5-yl]-2-(4-amino-2-oxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 175028795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).