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

C75H69Cl3N13O20P3S3 — CID 158465434

About 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

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 (PubChem CID 158465434) has the molecular formula C75H69Cl3N13O20P3S3 and a molecular weight of 1767.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158465434
• Molecular Formula: C75H69Cl3N13O20P3S3
• Molecular Weight: 1767.93 g/mol
• Exact Mass: 1765.22
• IUPAC Name: 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
• SMILES: CCc1ccc(C(=O)Nc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=S)(Oc3ccccc3Cl)OC2C1O)c1ccccc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=S)(Oc3ccccc3Cl)OC2C1OC1CCCCO1)c1ccccc1
• InChI: InChI=1S/C28H27ClN5O7PS.C24H23ClN3O7PS.C23H19ClN5O6PS/c29-18-10-4-5-11-19(18)40-42(43)37-14-20-23(41-42)24(39-21-12-6-7-13-36-21)28(38-20)34-16-32-22-25(30-15-31-26(22)34)33-27(35)17-8-2-1-3-9-17;1-2-14-7-9-15(10-8-14)22(30)26-19-11-12-28(24(31)27-19)23-20(29)21-18(33-23)13-32-36(37,35-21)34-17-6-4-3-5-16(17)25;24-14-8-4-5-9-15(14)34-36(37)32-10-16-19(35-36)18(30)23(33-16)29-12-27-17-20(25-11-26-21(17)29)28-22(31)13-6-2-1-3-7-13/h1-5,8-11,15-16,20-21,23-24,28H,6-7,12-14H2,(H,30,31,33,35);3-12,18,20-21,23,29H,2,13H2,1H3,(H,26,27,30,31);1-9,11-12,16,18-19,23,30H,10H2,(H,25,26,28,31)/t20-,21?,23?,24?,28-,42?;18-,20?,21?,23-,36?;16-,18?,19?,23-,36?/m111/s1
• InChIKey: HFRRTTIZMJTBNZ-SULAKQJJSA-N
• XLogP: 12.66
• TPSA: 379.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.93
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1ccc(C(=O)Nc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=S)(Oc3ccccc3Cl)OC2C1O)c1ccccc1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=S)(Oc3ccccc3Cl)OC2C1OC1CCCCO1)c1ccccc1.

What is the InChIKey of 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?

The InChIKey is HFRRTTIZMJTBNZ-SULAKQJJSA-N. The full InChI is InChI=1S/C28H27ClN5O7PS.C24H23ClN3O7PS.C23H19ClN5O6PS/c29-18-10-4-5-11-19(18)40-42(43)37-14-20-23(41-42)24(39-21-12-6-7-13-36-21)28(38-20)34-16-32-22-25(30-15-31-26(22)34)33-27(35)17-8-2-1-3-9-17;1-2-14-7-9-15(10-8-14)22(30)26-19-11-12-28(24(31)27-19)23-20(29)21-18(33-23)13-32-36(37,35-21)34-17-6-4-3-5-16(17)25;24-14-8-4-5-9-15(14)34-36(37)32-10-16-19(35-36)18(30)23(33-16)29-12-27-17-20(25-11-26-21(17)29)28-22(31)13-6-2-1-3-7-13/h1-5,8-11,15-16,20-21,23-24,28H,6-7,12-14H2,(H,30,31,33,35);3-12,18,20-21,23,29H,2,13H2,1H3,(H,26,27,30,31);1-9,11-12,16,18-19,23,30H,10H2,(H,25,26,28,31)/t20-,21?,23?,24?,28-,42?;18-,20?,21?,23-,36?;16-,18?,19?,23-,36?/m111/s1.

What are the key properties of 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?

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 has a molecular weight of 1767.93 g/mol, XLogP of 12.66, 18 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158465434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).