(1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide

C9H12N4O4 — CID 101003040

IUPAC(1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide
SMILESNC(=O)c1ncn2c1N[C@H]1O[C@@H](C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12N4O4/c10-7(16)4-8-12-9-6(15)5(14)3(17-9)1-13(8)2-11-4/h2-3,5-6,9,12,14-15H,1H2,(H2,10,16)/t3-,5+,6+,9-/m0/s1
InChIKeyRHPHUJAABITDDU-PXMDKTAGSA-N
MW240.22 g/mol
LogP-2.15
Rot. Bonds1

About (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide

(1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide (PubChem CID 101003040) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide.

Molecular Properties

Compound Name(1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide
PubChem CID101003040
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name(1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide
SMILESNC(=O)c1ncn2c1N[C@H]1O[C@@H](C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12N4O4/c10-7(16)4-8-12-9-6(15)5(14)3(17-9)1-13(8)2-11-4/h2-3,5-6,9,12,14-15H,1H2,(H2,10,16)/t3-,5+,6+,9-/m0/s1
InChIKeyRHPHUJAABITDDU-PXMDKTAGSA-N
XLogP-2.15
TPSA122.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide?
The IUPAC name of (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide (CID 101003040) is (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide.
What is the SMILES notation for (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide?
The canonical SMILES for (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide is NC(=O)c1ncn2c1N[C@H]1O[C@@H](C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide?
The InChIKey is RHPHUJAABITDDU-PXMDKTAGSA-N. The full InChI is InChI=1S/C9H12N4O4/c10-7(16)4-8-12-9-6(15)5(14)3(17-9)1-13(8)2-11-4/h2-3,5-6,9,12,14-15H,1H2,(H2,10,16)/t3-,5+,6+,9-/m0/s1.
What are the key properties of (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide?
(1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide has a molecular weight of 240.22 g/mol, XLogP of -2.15, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S,11R)-10,11-dihydroxy-12-oxa-2,5,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide is sourced from PubChem (CID 101003040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).