7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea

C10H10N8O7 — CID 159838887

IUPAC7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea
SMILESNC(=O)NC1C(=O)NC(=O)NC1=O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C5H6N4O4.C5H4N4O3/c6-4(12)7-1-2(10)8-5(13)9-3(1)11;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,12)(H2,8,9,10,11,13);(H4,6,7,8,9,10,11,12)
InChIKeyNOKUVFBEABOFOO-UHFFFAOYSA-N
MW354.24 g/mol
LogP-4.38
Rot. Bonds1

About 7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea

7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea (PubChem CID 159838887) has the molecular formula C10H10N8O7 and a molecular weight of 354.24 g/mol. Its IUPAC name is 7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea.

Molecular Properties

Compound Name7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea
PubChem CID159838887
Molecular FormulaC10H10N8O7
Molecular Weight354.24 g/mol
Exact Mass354.07
IUPAC Name7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea
SMILESNC(=O)NC1C(=O)NC(=O)NC1=O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C5H6N4O4.C5H4N4O3/c6-4(12)7-1-2(10)8-5(13)9-3(1)11;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,12)(H2,8,9,10,11,13);(H4,6,7,8,9,10,11,12)
InChIKeyNOKUVFBEABOFOO-UHFFFAOYSA-N
XLogP-4.38
TPSA244.76 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 5-4.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea?
The IUPAC name of 7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea (CID 159838887) is 7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea.
What is the SMILES notation for 7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea?
The canonical SMILES for 7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea is NC(=O)NC1C(=O)NC(=O)NC1=O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.
What is the InChIKey of 7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea?
The InChIKey is NOKUVFBEABOFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O4.C5H4N4O3/c6-4(12)7-1-2(10)8-5(13)9-3(1)11;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,12)(H2,8,9,10,11,13);(H4,6,7,8,9,10,11,12).
What are the key properties of 7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea?
7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea has a molecular weight of 354.24 g/mol, XLogP of -4.38, 1 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea is sourced from PubChem (CID 159838887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).