N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide

C30H31ClN5O7PS — CID 88571480

IUPACN-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(=S)(Oc4ccccc4Cl)OC3C2OC2CCCCO2)cc1
InChIInChI=1S/C30H31ClN5O7PS/c1-2-18-10-12-19(13-11-18)29(37)35-27-24-28(33-16-32-27)36(17-34-24)30-26(41-23-9-5-6-14-38-23)25-22(40-30)15-39-44(45,43-25)42-21-8-4-3-7-20(21)31/h3-4,7-8,10-13,16-17,22-23,25-26,30H,2,5-6,9,14-15H2,1H3,(H,32,33,35,37)/t22-,23?,25?,26?,30-,44?/m1/s1
InChIKeyOUCRRLJHNAMCFR-GOXIJKSISA-N
MW672.10 g/mol
LogP5.82
Rot. Bonds8

About N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide

N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide (PubChem CID 88571480) has the molecular formula C30H31ClN5O7PS and a molecular weight of 672.10 g/mol. Its IUPAC name is N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide
PubChem CID88571480
Molecular FormulaC30H31ClN5O7PS
Molecular Weight672.10 g/mol
Exact Mass671.14
IUPAC NameN-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(=S)(Oc4ccccc4Cl)OC3C2OC2CCCCO2)cc1
InChIInChI=1S/C30H31ClN5O7PS/c1-2-18-10-12-19(13-11-18)29(37)35-27-24-28(33-16-32-27)36(17-34-24)30-26(41-23-9-5-6-14-38-23)25-22(40-30)15-39-44(45,43-25)42-21-8-4-3-7-20(21)31/h3-4,7-8,10-13,16-17,22-23,25-26,30H,2,5-6,9,14-15H2,1H3,(H,32,33,35,37)/t22-,23?,25?,26?,30-,44?/m1/s1
InChIKeyOUCRRLJHNAMCFR-GOXIJKSISA-N
XLogP5.82
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.10
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide;N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]benzamide;N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]benzamide
CID 158465434
N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-methoxybenzamide
CID 121399808
N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide
CID 90273575
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 127260547
1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one
CID 88579947
sodium N-[9-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]benzamide
CID 73325023
[(4aR,6R)-6-(7-aminoimidazo[4,5-b]pyridin-3-yl)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl acetate;1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one;1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)ethoxy]pyrimidin-2-one;1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)sulfonylethoxy]pyrimidin-2-one;methane
CID 159423672
N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 160604425
[(4aR,6R)-6-(7-aminoimidazo[4,5-b]pyridin-3-yl)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl acetate;9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[2-(4-methylphenyl)ethoxy]-3H-purin-2-one;9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[2-(4-nitrophenyl)sulfonylethoxy]-3H-purin-2-one;methane
CID 157485727
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-(1-phenylethenylamino)purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 159803731
N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide
CID 159621014

Frequently Asked Questions

What is the IUPAC name of N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide?
The IUPAC name of N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide (CID 88571480) is N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide.
What is the SMILES notation for N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide?
The canonical SMILES for N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide is CCc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(=S)(Oc4ccccc4Cl)OC3C2OC2CCCCO2)cc1.
What is the InChIKey of N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide?
The InChIKey is OUCRRLJHNAMCFR-GOXIJKSISA-N. The full InChI is InChI=1S/C30H31ClN5O7PS/c1-2-18-10-12-19(13-11-18)29(37)35-27-24-28(33-16-32-27)36(17-34-24)30-26(41-23-9-5-6-14-38-23)25-22(40-30)15-39-44(45,43-25)42-21-8-4-3-7-20(21)31/h3-4,7-8,10-13,16-17,22-23,25-26,30H,2,5-6,9,14-15H2,1H3,(H,32,33,35,37)/t22-,23?,25?,26?,30-,44?/m1/s1.
What are the key properties of N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide?
N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide has a molecular weight of 672.10 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide is sourced from PubChem (CID 88571480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).