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

C24H21ClN5O7PS — CID 121399808

IUPACN-[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
SMILESCOc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(=S)(Oc4ccccc4Cl)OC3C2O)cc1
InChIInChI=1S/C24H21ClN5O7PS/c1-33-14-8-6-13(7-9-14)23(32)29-21-18-22(27-11-26-21)30(12-28-18)24-19(31)20-17(35-24)10-34-38(39,37-20)36-16-5-3-2-4-15(16)25/h2-9,11-12,17,19-20,24,31H,10H2,1H3,(H,26,27,29,32)/t17-,19?,20?,24-,38?/m1/s1
InChIKeyHHPZZBWDTSBVSY-MVNZWRASSA-N
MW589.95 g/mol
LogP3.72
Rot. Bonds6

About 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

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 (PubChem CID 121399808) has the molecular formula C24H21ClN5O7PS and a molecular weight of 589.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID121399808
Molecular FormulaC24H21ClN5O7PS
Molecular Weight589.95 g/mol
Exact Mass589.06
IUPAC NameN-[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
SMILESCOc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(=S)(Oc4ccccc4Cl)OC3C2O)cc1
InChIInChI=1S/C24H21ClN5O7PS/c1-33-14-8-6-13(7-9-14)23(32)29-21-18-22(27-11-26-21)30(12-28-18)24-19(31)20-17(35-24)10-34-38(39,37-20)36-16-5-3-2-4-15(16)25/h2-9,11-12,17,19-20,24,31H,10H2,1H3,(H,26,27,29,32)/t17-,19?,20?,24-,38?/m1/s1
InChIKeyHHPZZBWDTSBVSY-MVNZWRASSA-N
XLogP3.72
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.95
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide
CID 158443241
N-[9-[(6aR,8R,9S,9aS)-9-(2-hydroxyethyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide
CID 156679969
N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 11169469
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
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-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(=S)(Oc4ccccc4Cl)OC3C2O)cc1.
What is the InChIKey of 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?
The InChIKey is HHPZZBWDTSBVSY-MVNZWRASSA-N. The full InChI is InChI=1S/C24H21ClN5O7PS/c1-33-14-8-6-13(7-9-14)23(32)29-21-18-22(27-11-26-21)30(12-28-18)24-19(31)20-17(35-24)10-34-38(39,37-20)36-16-5-3-2-4-15(16)25/h2-9,11-12,17,19-20,24,31H,10H2,1H3,(H,26,27,29,32)/t17-,19?,20?,24-,38?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 589.95 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 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-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-methoxybenzamide is sourced from PubChem (CID 121399808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).