2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate

C12H12N6O8 — CID 70462612

IUPAC2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate
SMILESNn1c(C(=O)OCCOC(=O)c2cc(=O)[nH]c(=O)n2N)cc(=O)[nH]c1=O
InChIInChI=1S/C12H12N6O8/c13-17-5(3-7(19)15-11(17)23)9(21)25-1-2-26-10(22)6-4-8(20)16-12(24)18(6)14/h3-4H,1-2,13-14H2,(H,15,19,23)(H,16,20,24)
InChIKeyHXNZGCYIOCRCOH-UHFFFAOYSA-N
MW368.26 g/mol
LogP-4.17
Rot. Bonds5

About 2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate

2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate (PubChem CID 70462612) has the molecular formula C12H12N6O8 and a molecular weight of 368.26 g/mol. Its IUPAC name is 2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate
PubChem CID70462612
Molecular FormulaC12H12N6O8
Molecular Weight368.26 g/mol
Exact Mass368.07
IUPAC Name2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate
SMILESNn1c(C(=O)OCCOC(=O)c2cc(=O)[nH]c(=O)n2N)cc(=O)[nH]c1=O
InChIInChI=1S/C12H12N6O8/c13-17-5(3-7(19)15-11(17)23)9(21)25-1-2-26-10(22)6-4-8(20)16-12(24)18(6)14/h3-4H,1-2,13-14H2,(H,15,19,23)(H,16,20,24)
InChIKeyHXNZGCYIOCRCOH-UHFFFAOYSA-N
XLogP-4.17
TPSA214.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.26
LogP ≤ 5-4.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-[2-[(3-amino-2,4-dioxo-1H-pyrimidin-6-yl)methoxy]ethoxymethyl]-1H-pyrimidine-2,4-dione
CID 70462600
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 52951013
3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid
CID 83852271
diethyl 1-amino-5-methylpyrrole-2,4-dicarboxylate
CID 167528912
3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23274332
2-butoxyethyl 2-ethyl-6-oxo-1H-pyridine-4-carboxylate
CID 75450743
hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70521246
3-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 11098121
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
2-(2,4-dioxopyrimidin-1-yl)ethyl acetate
CID 2058214
2,4-dioxopyrimidine-1-carboxamide
CID 54056435

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate?
The IUPAC name of 2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate (CID 70462612) is 2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate.
What is the SMILES notation for 2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate?
The canonical SMILES for 2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate is Nn1c(C(=O)OCCOC(=O)c2cc(=O)[nH]c(=O)n2N)cc(=O)[nH]c1=O.
What is the InChIKey of 2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate?
The InChIKey is HXNZGCYIOCRCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O8/c13-17-5(3-7(19)15-11(17)23)9(21)25-1-2-26-10(22)6-4-8(20)16-12(24)18(6)14/h3-4H,1-2,13-14H2,(H,15,19,23)(H,16,20,24).
What are the key properties of 2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate?
2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate has a molecular weight of 368.26 g/mol, XLogP of -4.17, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,6-dioxopyrimidine-4-carbonyl)oxyethyl 3-amino-2,6-dioxopyrimidine-4-carboxylate is sourced from PubChem (CID 70462612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).