[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C64H66BrN27O56P12S7-12 — CID 158846281

IUPAC[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESNc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)NCc5ccsc5)OC43)c2[nH]1.Nc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)NCc5ccsc5Br)OC43)c2[nH]1.Nc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)Nc5ccn[nH]5)OC43)c2[nH]1.Nc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)Nc5nccs5)OC43)c2[nH]1
InChIInChI=1S/C17H20BrN6O14P3S2.C17H21N6O14P3S2.C15H19N8O14P3S.C15H18N7O14P3S2/c18-11-6(1-2-43-11)3-20-13(25)16-35-9-7(4-33-40(29,30)38-41(31,32)37-39(26,27)28)34-15(10(9)36-16)24-5-21-8-12(24)22-17(19)23-14(8)42;18-17-21-12-9(14(41)22-17)20-6-23(12)15-11-10(34-16(35-11)13(24)19-3-7-1-2-42-5-7)8(33-15)4-32-39(28,29)37-40(30,31)36-38(25,26)27;16-15-20-10-7(12(41)21-15)17-4-23(10)13-9-8(34-14(35-9)11(24)19-6-1-2-18-22-6)5(33-13)3-32-39(28,29)37-40(30,31)36-38(25,26)27;16-14-19-9-6(11(40)21-14)18-4-22(9)12-8-7(33-13(34-8)10(23)20-15-17-1-2-41-15)5(32-12)3-31-38(27,28)36-39(29,30)35-37(24,25)26/h1-2,5,7,9-10,15-16H,3-4H2,(H,20,25)(H,29,30)(H,31,32)(H2,26,27,28)(H3,19,22,23,42);1-2,5-6,8,10-11,15-16H,3-4H2,(H,19,24)(H,28,29)(H,30,31)(H2,25,26,27)(H3,18,21,22,41);1-2,4-5,8-9,13-14H,3H2,(H,28,29)(H,30,31)(H2,25,26,27)(H3,16,20,21,41)(H2,18,19,22,24);1-2,4-5,7-8,12-13H,3H2,(H,27,28)(H,29,30)(H,17,20,23)(H2,24,25,26)(H3,16,19,21,40)/p-12/t7?,9?,10?,15?,16-;8?,10?,11?,15?,16-;5?,8?,9?,13?,14-;5?,7?,8?,12?,13-/m1111/s1
InChIKeyIYWLRJYZDXTFLV-BZFCSFKISA-B
MW2785.43 g/mol
LogP-4.92
Rot. Bonds42

About [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 158846281) has the molecular formula C64H66BrN27O56P12S7-12 and a molecular weight of 2785.43 g/mol. Its IUPAC name is [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID158846281
Molecular FormulaC64H66BrN27O56P12S7-12
Molecular Weight2785.43 g/mol
Exact Mass2782.73
IUPAC Name[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESNc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)NCc5ccsc5)OC43)c2[nH]1.Nc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)NCc5ccsc5Br)OC43)c2[nH]1.Nc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)Nc5ccn[nH]5)OC43)c2[nH]1.Nc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)Nc5nccs5)OC43)c2[nH]1
InChIInChI=1S/C17H20BrN6O14P3S2.C17H21N6O14P3S2.C15H19N8O14P3S.C15H18N7O14P3S2/c18-11-6(1-2-43-11)3-20-13(25)16-35-9-7(4-33-40(29,30)38-41(31,32)37-39(26,27)28)34-15(10(9)36-16)24-5-21-8-12(24)22-17(19)23-14(8)42;18-17-21-12-9(14(41)22-17)20-6-23(12)15-11-10(34-16(35-11)13(24)19-3-7-1-2-42-5-7)8(33-15)4-32-39(28,29)37-40(30,31)36-38(25,26)27;16-15-20-10-7(12(41)21-15)17-4-23(10)13-9-8(34-14(35-9)11(24)19-6-1-2-18-22-6)5(33-13)3-32-39(28,29)37-40(30,31)36-38(25,26)27;16-14-19-9-6(11(40)21-14)18-4-22(9)12-8-7(33-13(34-8)10(23)20-15-17-1-2-41-15)5(32-12)3-31-38(27,28)36-39(29,30)35-37(24,25)26/h1-2,5,7,9-10,15-16H,3-4H2,(H,20,25)(H,29,30)(H,31,32)(H2,26,27,28)(H3,19,22,23,42);1-2,5-6,8,10-11,15-16H,3-4H2,(H,19,24)(H,28,29)(H,30,31)(H2,25,26,27)(H3,18,21,22,41);1-2,4-5,8-9,13-14H,3H2,(H,28,29)(H,30,31)(H2,25,26,27)(H3,16,20,21,41)(H2,18,19,22,24);1-2,4-5,7-8,12-13H,3H2,(H,27,28)(H,29,30)(H,17,20,23)(H2,24,25,26)(H3,16,19,21,40)/p-12/t7?,9?,10?,15?,16-;8?,10?,11?,15?,16-;5?,8?,9?,13?,14-;5?,7?,8?,12?,13-/m1111/s1
InChIKeyIYWLRJYZDXTFLV-BZFCSFKISA-B
XLogP-4.92
TPSA1232.05 Ų
H-Bond Donors17
H-Bond Acceptors77
Rotatable Bonds42
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002785.43
LogP ≤ 5-4.92
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1077

Computed Properties (RDKit)

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

Analyze [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 158846281) is [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is Nc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)NCc5ccsc5)OC43)c2[nH]1.Nc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)NCc5ccsc5Br)OC43)c2[nH]1.Nc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)Nc5ccn[nH]5)OC43)c2[nH]1.Nc1nc(=S)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C4O[C@@H](C(=O)Nc5nccs5)OC43)c2[nH]1.
What is the InChIKey of [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is IYWLRJYZDXTFLV-BZFCSFKISA-B. The full InChI is InChI=1S/C17H20BrN6O14P3S2.C17H21N6O14P3S2.C15H19N8O14P3S.C15H18N7O14P3S2/c18-11-6(1-2-43-11)3-20-13(25)16-35-9-7(4-33-40(29,30)38-41(31,32)37-39(26,27)28)34-15(10(9)36-16)24-5-21-8-12(24)22-17(19)23-14(8)42;18-17-21-12-9(14(41)22-17)20-6-23(12)15-11-10(34-16(35-11)13(24)19-3-7-1-2-42-5-7)8(33-15)4-32-39(28,29)37-40(30,31)36-38(25,26)27;16-15-20-10-7(12(41)21-15)17-4-23(10)13-9-8(34-14(35-9)11(24)19-6-1-2-18-22-6)5(33-13)3-32-39(28,29)37-40(30,31)36-38(25,26)27;16-14-19-9-6(11(40)21-14)18-4-22(9)12-8-7(33-13(34-8)10(23)20-15-17-1-2-41-15)5(32-12)3-31-38(27,28)36-39(29,30)35-37(24,25)26/h1-2,5,7,9-10,15-16H,3-4H2,(H,20,25)(H,29,30)(H,31,32)(H2,26,27,28)(H3,19,22,23,42);1-2,5-6,8,10-11,15-16H,3-4H2,(H,19,24)(H,28,29)(H,30,31)(H2,25,26,27)(H3,18,21,22,41);1-2,4-5,8-9,13-14H,3H2,(H,28,29)(H,30,31)(H2,25,26,27)(H3,16,20,21,41)(H2,18,19,22,24);1-2,4-5,7-8,12-13H,3H2,(H,27,28)(H,29,30)(H,17,20,23)(H2,24,25,26)(H3,16,19,21,40)/p-12/t7?,9?,10?,15?,16-;8?,10?,11?,15?,16-;5?,8?,9?,13?,14-;5?,7?,8?,12?,13-/m1111/s1.
What are the key properties of [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 2785.43 g/mol, XLogP of -4.92, 42 rotatable bonds, 17 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-[(2-bromothiophen-3-yl)methylcarbamoyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1H-pyrazol-5-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(1,3-thiazol-2-ylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(thiophen-3-ylmethylcarbamoyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 158846281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).