[(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

C74H82Cl2N13O27P3S4 — CID 157485727

About [(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

[(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 (PubChem CID 157485727) has the molecular formula C74H82Cl2N13O27P3S4 and a molecular weight of 1877.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 157485727
• Molecular Formula: C74H82Cl2N13O27P3S4
• Molecular Weight: 1877.63 g/mol
• Exact Mass: 1875.29
• IUPAC Name: [(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
• SMILES: C.CC(=O)OCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(O)C2O1.Cc1ccc(CCOc2nc(=O)[nH]c3c2ncn3[C@@H]2O[C@@H]3COP(=S)(Oc4ccccc4Cl)OC3C2OC2CCCCO2)cc1.O=c1nc(OCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3OC3CCCCO3)c2[nH]1
• InChI: InChI=1S/C30H32ClN4O8PS.C29H29ClN5O12PS2.C14H17N4O7PS.CH4/c1-18-9-11-19(12-10-18)13-15-38-28-24-27(33-30(36)34-28)35(17-32-24)29-26(41-23-8-4-5-14-37-23)25-22(40-29)16-39-44(45,43-25)42-21-7-3-2-6-20(21)31;30-19-5-1-2-6-20(19)46-48(49)43-15-21-24(47-48)25(45-22-7-3-4-12-41-22)28(44-21)34-16-31-23-26(34)32-29(36)33-27(23)42-13-14-50(39,40)18-10-8-17(9-11-18)35(37)38;1-7(19)21-6-23-26(27)22-4-9-12(25-26)11(20)14(24-9)18-5-17-10-8(15)2-3-16-13(10)18;/h2-3,6-7,9-12,17,22-23,25-26,29H,4-5,8,13-16H2,1H3,(H,33,34,36);1-2,5-6,8-11,16,21-22,24-25,28H,3-4,7,12-15H2,(H,32,33,36);2-3,5,9,11-12,14,20H,4,6H2,1H3,(H2,15,16);1H4/t22-,23?,25?,26?,29-,44?;21-,22?,24?,25?,28-,48?;9-,11?,12?,14-,26?;/m111./s1
• InChIKey: BWRQPCLSKIINGU-QSLYNPOMSA-N
• XLogP: 10.38
• TPSA: 473.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.63
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C.CC(=O)OCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(O)C2O1.Cc1ccc(CCOc2nc(=O)[nH]c3c2ncn3[C@@H]2O[C@@H]3COP(=S)(Oc4ccccc4Cl)OC3C2OC2CCCCO2)cc1.O=c1nc(OCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3OC3CCCCO3)c2[nH]1.

What is the InChIKey of [(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?

The InChIKey is BWRQPCLSKIINGU-QSLYNPOMSA-N. The full InChI is InChI=1S/C30H32ClN4O8PS.C29H29ClN5O12PS2.C14H17N4O7PS.CH4/c1-18-9-11-19(12-10-18)13-15-38-28-24-27(33-30(36)34-28)35(17-32-24)29-26(41-23-8-4-5-14-37-23)25-22(40-29)16-39-44(45,43-25)42-21-7-3-2-6-20(21)31;30-19-5-1-2-6-20(19)46-48(49)43-15-21-24(47-48)25(45-22-7-3-4-12-41-22)28(44-21)34-16-31-23-26(34)32-29(36)33-27(23)42-13-14-50(39,40)18-10-8-17(9-11-18)35(37)38;1-7(19)21-6-23-26(27)22-4-9-12(25-26)11(20)14(24-9)18-5-17-10-8(15)2-3-16-13(10)18;/h2-3,6-7,9-12,17,22-23,25-26,29H,4-5,8,13-16H2,1H3,(H,33,34,36);1-2,5-6,8-11,16,21-22,24-25,28H,3-4,7,12-15H2,(H,32,33,36);2-3,5,9,11-12,14,20H,4,6H2,1H3,(H2,15,16);1H4/t22-,23?,25?,26?,29-,44?;21-,22?,24?,25?,28-,48?;9-,11?,12?,14-,26?;/m111./s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1877.63 g/mol, XLogP of 10.38, 24 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 157485727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).