2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol

C11H17N3O5 — CID 91126286

IUPAC2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol
SMILESCC(O)C1OC(N2C=CC(N)=NC3OC32)C(O)C1O
InChIInChI=1S/C11H17N3O5/c1-4(15)8-6(16)7(17)10(18-8)14-3-2-5(12)13-9-11(14)19-9/h2-4,6-11,15-17H,1H3,(H2,12,13)
InChIKeyTZPPGCMHTAQYSP-UHFFFAOYSA-N
MW271.27 g/mol
LogP-2.32
Rot. Bonds2

About 2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol

2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol (PubChem CID 91126286) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol
PubChem CID91126286
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol
SMILESCC(O)C1OC(N2C=CC(N)=NC3OC32)C(O)C1O
InChIInChI=1S/C11H17N3O5/c1-4(15)8-6(16)7(17)10(18-8)14-3-2-5(12)13-9-11(14)19-9/h2-4,6-11,15-17H,1H3,(H2,12,13)
InChIKeyTZPPGCMHTAQYSP-UHFFFAOYSA-N
XLogP-2.32
TPSA124.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol?
The IUPAC name of 2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol (CID 91126286) is 2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol?
The canonical SMILES for 2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol is CC(O)C1OC(N2C=CC(N)=NC3OC32)C(O)C1O.
What is the InChIKey of 2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol?
The InChIKey is TZPPGCMHTAQYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-4(15)8-6(16)7(17)10(18-8)14-3-2-5(12)13-9-11(14)19-9/h2-4,6-11,15-17H,1H3,(H2,12,13).
What are the key properties of 2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol?
2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol has a molecular weight of 271.27 g/mol, XLogP of -2.32, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-8-oxa-2,6-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol is sourced from PubChem (CID 91126286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).