2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

C35H27N9O4S3 — CID 138666618

IUPAC2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
SMILESCN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1cc2sc3cc(/C=C(\C#N)c4nc5ccccc5o4)sc3c2s1
InChIInChI=1S/C35H27N9O4S3/c1-44(10-11-46-35(45)38-16-19-6-8-20(9-7-19)17-47-33-28-31(40-18-39-28)42-34(37)43-33)27-14-26-30(51-27)29-25(50-26)13-22(49-29)12-21(15-36)32-41-23-4-2-3-5-24(23)48-32/h2-9,12-14,18H,10-11,16-17H2,1H3,(H,38,45)(H3,37,39,40,42,43)/b21-12+
InChIKeyPMTSJHCCUHBSHI-CIAFOILYSA-N
MW733.86 g/mol
LogP7.57
Rot. Bonds11

About 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138666618) has the molecular formula C35H27N9O4S3 and a molecular weight of 733.86 g/mol. Its IUPAC name is 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
PubChem CID138666618
Molecular FormulaC35H27N9O4S3
Molecular Weight733.86 g/mol
Exact Mass733.13
IUPAC Name2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
SMILESCN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1cc2sc3cc(/C=C(\C#N)c4nc5ccccc5o4)sc3c2s1
InChIInChI=1S/C35H27N9O4S3/c1-44(10-11-46-35(45)38-16-19-6-8-20(9-7-19)17-47-33-28-31(40-18-39-28)42-34(37)43-33)27-14-26-30(51-27)29-25(50-26)13-22(49-29)12-21(15-36)32-41-23-4-2-3-5-24(23)48-32/h2-9,12-14,18H,10-11,16-17H2,1H3,(H,38,45)(H3,37,39,40,42,43)/b21-12+
InChIKeyPMTSJHCCUHBSHI-CIAFOILYSA-N
XLogP7.57
TPSA181.10 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?
The IUPAC name of 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (CID 138666618) is 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1cc2sc3cc(/C=C(\C#N)c4nc5ccccc5o4)sc3c2s1.
What is the InChIKey of 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?
The InChIKey is PMTSJHCCUHBSHI-CIAFOILYSA-N. The full InChI is InChI=1S/C35H27N9O4S3/c1-44(10-11-46-35(45)38-16-19-6-8-20(9-7-19)17-47-33-28-31(40-18-39-28)42-34(37)43-33)27-14-26-30(51-27)29-25(50-26)13-22(49-29)12-21(15-36)32-41-23-4-2-3-5-24(23)48-32/h2-9,12-14,18H,10-11,16-17H2,1H3,(H,38,45)(H3,37,39,40,42,43)/b21-12+.
What are the key properties of 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?
2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 733.86 g/mol, XLogP of 7.57, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138666618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).