nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C80H85FN20Na9O48P9S — CID 159987575

IUPACnonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1c(-c1ccc(F)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(C1=CC=CC1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)C(O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H18FN4O7P.C17H19N4O7P.C16H19N4O7P.C15H19N4O14P3.C15H19N4O13P3S.9Na/c18-9-3-1-8(2-4-9)10-5-22(16-12(10)15(19)20-7-21-16)17-14(24)13(23)11(29-17)6-28-30(25,26)27;18-15-12-10(9-4-2-1-3-5-9)6-21(16(12)20-8-19-15)17-14(23)13(22)11(28-17)7-27-29(24,25)26;17-14-11-9(8-3-1-2-4-8)5-20(15(11)19-7-18-14)16-13(22)12(21)10(27-16)6-26-28(23,24)25;16-13-10-8(7-1-2-29-4-7)3-19(14(10)18-6-17-13)15-12(21)11(20)9(31-15)5-30-35(25,26)33-36(27,28)32-34(22,23)24;16-13-10-8(7-1-2-36-5-7)3-19(14(10)18-6-17-13)15-12(21)11(20)9(30-15)4-29-34(25,26)32-35(27,28)31-33(22,23)24;;;;;;;;;/h1-5,7,11,13-14,17,23-24H,6H2,(H2,19,20,21)(H2,25,26,27);1-6,8,11,13-14,17,22-23H,7H2,(H2,18,19,20)(H2,24,25,26);1-3,5,7,10,12-13,16,21-22H,4,6H2,(H2,17,18,19)(H2,23,24,25);1-4,6,9,11-12,15,20-21H,5H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24);1-3,5-6,9,11-12,15,20-21H,4H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24);;;;;;;;;/q;;;;;9*+1/p-9/t2*11-,13?,14+,17-;10-,12?,13+,16-;2*9-,11?,12+,15-;;;;;;;;;/m11111........./s1
InChIKeyOGNNCWUGRMZJEL-UMZQXJFXSA-E
MW2631.39 g/mol
LogP-30.67
Rot. Bonds33

About nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 159987575) has the molecular formula C80H85FN20Na9O48P9S and a molecular weight of 2631.39 g/mol. Its IUPAC name is nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Namenonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID159987575
Molecular FormulaC80H85FN20Na9O48P9S
Molecular Weight2631.39 g/mol
Exact Mass2630.12
IUPAC Namenonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1c(-c1ccc(F)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(C1=CC=CC1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)C(O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H18FN4O7P.C17H19N4O7P.C16H19N4O7P.C15H19N4O14P3.C15H19N4O13P3S.9Na/c18-9-3-1-8(2-4-9)10-5-22(16-12(10)15(19)20-7-21-16)17-14(24)13(23)11(29-17)6-28-30(25,26)27;18-15-12-10(9-4-2-1-3-5-9)6-21(16(12)20-8-19-15)17-14(23)13(22)11(28-17)7-27-29(24,25)26;17-14-11-9(8-3-1-2-4-8)5-20(15(11)19-7-18-14)16-13(22)12(21)10(27-16)6-26-28(23,24)25;16-13-10-8(7-1-2-29-4-7)3-19(14(10)18-6-17-13)15-12(21)11(20)9(31-15)5-30-35(25,26)33-36(27,28)32-34(22,23)24;16-13-10-8(7-1-2-36-5-7)3-19(14(10)18-6-17-13)15-12(21)11(20)9(30-15)4-29-34(25,26)32-35(27,28)31-33(22,23)24;;;;;;;;;/h1-5,7,11,13-14,17,23-24H,6H2,(H2,19,20,21)(H2,25,26,27);1-6,8,11,13-14,17,22-23H,7H2,(H2,18,19,20)(H2,24,25,26);1-3,5,7,10,12-13,16,21-22H,4,6H2,(H2,17,18,19)(H2,23,24,25);1-4,6,9,11-12,15,20-21H,5H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24);1-3,5-6,9,11-12,15,20-21H,4H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24);;;;;;;;;/q;;;;;9*+1/p-9/t2*11-,13?,14+,17-;10-,12?,13+,16-;2*9-,11?,12+,15-;;;;;;;;;/m11111........./s1
InChIKeyOGNNCWUGRMZJEL-UMZQXJFXSA-E
XLogP-30.67
TPSA1090.63 Ų
H-Bond Donors20
H-Bond Acceptors64
Rotatable Bonds33
Heavy Atoms168
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002631.39
LogP ≤ 5-30.67
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1064

Computed Properties (RDKit)

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

Analyze nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 159987575) is nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is Nc1ncnc2c1c(-c1ccc(F)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]1O.Nc1ncnc2c1c(C1=CC=CC1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)C(O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is OGNNCWUGRMZJEL-UMZQXJFXSA-E. The full InChI is InChI=1S/C17H18FN4O7P.C17H19N4O7P.C16H19N4O7P.C15H19N4O14P3.C15H19N4O13P3S.9Na/c18-9-3-1-8(2-4-9)10-5-22(16-12(10)15(19)20-7-21-16)17-14(24)13(23)11(29-17)6-28-30(25,26)27;18-15-12-10(9-4-2-1-3-5-9)6-21(16(12)20-8-19-15)17-14(23)13(22)11(28-17)7-27-29(24,25)26;17-14-11-9(8-3-1-2-4-8)5-20(15(11)19-7-18-14)16-13(22)12(21)10(27-16)6-26-28(23,24)25;16-13-10-8(7-1-2-29-4-7)3-19(14(10)18-6-17-13)15-12(21)11(20)9(31-15)5-30-35(25,26)33-36(27,28)32-34(22,23)24;16-13-10-8(7-1-2-36-5-7)3-19(14(10)18-6-17-13)15-12(21)11(20)9(30-15)4-29-34(25,26)32-35(27,28)31-33(22,23)24;;;;;;;;;/h1-5,7,11,13-14,17,23-24H,6H2,(H2,19,20,21)(H2,25,26,27);1-6,8,11,13-14,17,22-23H,7H2,(H2,18,19,20)(H2,24,25,26);1-3,5,7,10,12-13,16,21-22H,4,6H2,(H2,17,18,19)(H2,23,24,25);1-4,6,9,11-12,15,20-21H,5H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24);1-3,5-6,9,11-12,15,20-21H,4H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24);;;;;;;;;/q;;;;;9*+1/p-9/t2*11-,13?,14+,17-;10-,12?,13+,16-;2*9-,11?,12+,15-;;;;;;;;;/m11111........./s1.
What are the key properties of nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 2631.39 g/mol, XLogP of -30.67, 33 rotatable bonds, 20 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for nonasodium;[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 159987575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).