(2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid

C12H11N5O3S — CID 93488566

IUPAC(2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid
SMILESO=C(O)[C@@H](CCS)n1ccc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C12H11N5O3S/c18-10-7-5-13-12-14-6-15-17(12)8(7)1-3-16(10)9(2-4-21)11(19)20/h1,3,5-6,9,21H,2,4H2,(H,19,20)/t9-/m1/s1
InChIKeyWTLUZGMKIVMQNN-SECBINFHSA-N
MW305.32 g/mol
LogP0.38
Rot. Bonds4

About (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid

(2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid (PubChem CID 93488566) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid
PubChem CID93488566
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name(2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid
SMILESO=C(O)[C@@H](CCS)n1ccc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C12H11N5O3S/c18-10-7-5-13-12-14-6-15-17(12)8(7)1-3-16(10)9(2-4-21)11(19)20/h1,3,5-6,9,21H,2,4H2,(H,19,20)/t9-/m1/s1
InChIKeyWTLUZGMKIVMQNN-SECBINFHSA-N
XLogP0.38
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid?
The IUPAC name of (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid (CID 93488566) is (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid is O=C(O)[C@@H](CCS)n1ccc2c(cnc3ncnn32)c1=O.
What is the InChIKey of (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid?
The InChIKey is WTLUZGMKIVMQNN-SECBINFHSA-N. The full InChI is InChI=1S/C12H11N5O3S/c18-10-7-5-13-12-14-6-15-17(12)8(7)1-3-16(10)9(2-4-21)11(19)20/h1,3,5-6,9,21H,2,4H2,(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid?
(2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid has a molecular weight of 305.32 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-4-sulfanylbutanoic acid is sourced from PubChem (CID 93488566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).