(1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione

C15H18N4O5 — CID 118864086

IUPAC(1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(O)c(=O)[nH]1.O=c1ccc(O)c2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C11H14N2O2.C4H4N2O3/c14-9-1-2-10(15)13-6-7-3-8(11(9)13)5-12-4-7;7-2-1-5-4(9)6-3(2)8/h1-2,7-8,12,14H,3-6H2;1,7H,(H2,5,6,8,9)/t7-,8+;/m0./s1
InChIKeyJCIPJCWLIVEHAD-KZYPOYLOSA-N
MW334.33 g/mol
LogP-0.97
Rot. Bonds

About (1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione

(1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 118864086) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is (1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name(1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID118864086
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name(1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(O)c(=O)[nH]1.O=c1ccc(O)c2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C11H14N2O2.C4H4N2O3/c14-9-1-2-10(15)13-6-7-3-8(11(9)13)5-12-4-7;7-2-1-5-4(9)6-3(2)8/h1-2,7-8,12,14H,3-6H2;1,7H,(H2,5,6,8,9)/t7-,8+;/m0./s1
InChIKeyJCIPJCWLIVEHAD-KZYPOYLOSA-N
XLogP-0.97
TPSA140.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of (1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione (CID 118864086) is (1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for (1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for (1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione is O=c1[nH]cc(O)c(=O)[nH]1.O=c1ccc(O)c2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is JCIPJCWLIVEHAD-KZYPOYLOSA-N. The full InChI is InChI=1S/C11H14N2O2.C4H4N2O3/c14-9-1-2-10(15)13-6-7-3-8(11(9)13)5-12-4-7;7-2-1-5-4(9)6-3(2)8/h1-2,7-8,12,14H,3-6H2;1,7H,(H2,5,6,8,9)/t7-,8+;/m0./s1.
What are the key properties of (1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione?
(1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 334.33 g/mol, XLogP of -0.97, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 118864086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).