[(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

C96H106Cl3N11O36P4S6 — CID 159423672

IUPAC[(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
SMILESC.CC(=O)OCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(O)C2O1.Cc1ccc(CCOc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3OC3CCCCO3)c(=O)n2)cc1.Cc1ccc(S(=O)(=O)CCOc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1.O=c1nc(OCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@@H]2COP(=S)(Oc3ccccc3Cl)OC2C1OC1CCCCO1
InChIInChI=1S/C29H32ClN2O8PS.C28H29ClN3O12PS2.C24H24ClN2O9PS2.C14H17N4O7PS.CH4/c1-19-9-11-20(12-10-19)14-17-34-24-13-15-32(29(33)31-24)28-27(38-25-8-4-5-16-35-25)26-23(37-28)18-36-41(42,40-26)39-22-7-3-2-6-21(22)30;29-20-5-1-2-6-21(20)43-45(46)40-17-22-25(44-45)26(42-24-7-3-4-14-39-24)27(41-22)31-13-12-23(30-28(31)33)38-15-16-47(36,37)19-10-8-18(9-11-19)32(34)35;1-15-6-8-16(9-7-15)39(30,31)13-12-32-20-10-11-27(24(29)26-20)23-21(28)22-19(34-23)14-33-37(38,36-22)35-18-5-3-2-4-17(18)25;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;/h2-3,6-7,9-13,15,23,25-28H,4-5,8,14,16-18H2,1H3;1-2,5-6,8-13,22,24-27H,3-4,7,14-17H2;2-11,19,21-23,28H,12-14H2,1H3;2-3,5,9,11-12,14,20H,4,6H2,1H3,(H2,15,16);1H4/t23-,25?,26?,27?,28-,41?;22-,24?,25?,26?,27-,45?;19-,21?,22?,23-,37?;9-,11?,12?,14-,26?;/m1111./s1
InChIKeyLQBNBKDPNKEYLS-MBNAZPOLSA-N
MW2412.60 g/mol
LogP13.66
Rot. Bonds32

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;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

[(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 (PubChem CID 159423672) has the molecular formula C96H106Cl3N11O36P4S6 and a molecular weight of 2412.60 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;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.

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;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
PubChem CID159423672
Molecular FormulaC96H106Cl3N11O36P4S6
Molecular Weight2412.60 g/mol
Exact Mass2409.31
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;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
SMILESC.CC(=O)OCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(O)C2O1.Cc1ccc(CCOc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3OC3CCCCO3)c(=O)n2)cc1.Cc1ccc(S(=O)(=O)CCOc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1.O=c1nc(OCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@@H]2COP(=S)(Oc3ccccc3Cl)OC2C1OC1CCCCO1
InChIInChI=1S/C29H32ClN2O8PS.C28H29ClN3O12PS2.C24H24ClN2O9PS2.C14H17N4O7PS.CH4/c1-19-9-11-20(12-10-19)14-17-34-24-13-15-32(29(33)31-24)28-27(38-25-8-4-5-16-35-25)26-23(37-28)18-36-41(42,40-26)39-22-7-3-2-6-21(22)30;29-20-5-1-2-6-21(20)43-45(46)40-17-22-25(44-45)26(42-24-7-3-4-14-39-24)27(41-22)31-13-12-23(30-28(31)33)38-15-16-47(36,37)19-10-8-18(9-11-19)32(34)35;1-15-6-8-16(9-7-15)39(30,31)13-12-32-20-10-11-27(24(29)26-20)23-21(28)22-19(34-23)14-33-37(38,36-22)35-18-5-3-2-4-17(18)25;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;/h2-3,6-7,9-13,15,23,25-28H,4-5,8,14,16-18H2,1H3;1-2,5-6,8-13,22,24-27H,3-4,7,14-17H2;2-11,19,21-23,28H,12-14H2,1H3;2-3,5,9,11-12,14,20H,4,6H2,1H3,(H2,15,16);1H4/t23-,25?,26?,27?,28-,41?;22-,24?,25?,26?,27-,45?;19-,21?,22?,23-,37?;9-,11?,12?,14-,26?;/m1111./s1
InChIKeyLQBNBKDPNKEYLS-MBNAZPOLSA-N
XLogP13.66
TPSA551.87 Ų
H-Bond Donors3
H-Bond Acceptors50
Rotatable Bonds32
Heavy Atoms156
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002412.60
LogP ≤ 513.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1050

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'}

Analyze [(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 with MolForge

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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;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?
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;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) 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;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.
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;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?
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;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 is C.CC(=O)OCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(O)C2O1.Cc1ccc(CCOc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3OC3CCCCO3)c(=O)n2)cc1.Cc1ccc(S(=O)(=O)CCOc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1.O=c1nc(OCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@@H]2COP(=S)(Oc3ccccc3Cl)OC2C1OC1CCCCO1.
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;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?
The InChIKey is LQBNBKDPNKEYLS-MBNAZPOLSA-N. The full InChI is InChI=1S/C29H32ClN2O8PS.C28H29ClN3O12PS2.C24H24ClN2O9PS2.C14H17N4O7PS.CH4/c1-19-9-11-20(12-10-19)14-17-34-24-13-15-32(29(33)31-24)28-27(38-25-8-4-5-16-35-25)26-23(37-28)18-36-41(42,40-26)39-22-7-3-2-6-21(22)30;29-20-5-1-2-6-21(20)43-45(46)40-17-22-25(44-45)26(42-24-7-3-4-14-39-24)27(41-22)31-13-12-23(30-28(31)33)38-15-16-47(36,37)19-10-8-18(9-11-19)32(34)35;1-15-6-8-16(9-7-15)39(30,31)13-12-32-20-10-11-27(24(29)26-20)23-21(28)22-19(34-23)14-33-37(38,36-22)35-18-5-3-2-4-17(18)25;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;/h2-3,6-7,9-13,15,23,25-28H,4-5,8,14,16-18H2,1H3;1-2,5-6,8-13,22,24-27H,3-4,7,14-17H2;2-11,19,21-23,28H,12-14H2,1H3;2-3,5,9,11-12,14,20H,4,6H2,1H3,(H2,15,16);1H4/t23-,25?,26?,27?,28-,41?;22-,24?,25?,26?,27-,45?;19-,21?,22?,23-,37?;9-,11?,12?,14-,26?;/m1111./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;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?
[(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 has a molecular weight of 2412.60 g/mol, XLogP of 13.66, 32 rotatable bonds, 3 hydrogen bond donors, and 50 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;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 is sourced from PubChem (CID 159423672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).