trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C102H114N24Na3O35P3S — CID 160880198

About trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 160880198) has the molecular formula C102H114N24Na3O35P3S and a molecular weight of 2430.13 g/mol. Its IUPAC name is trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• PubChem CID: 160880198
• Molecular Formula: C102H114N24Na3O35P3S
• Molecular Weight: 2430.13 g/mol
• Exact Mass: 2428.65
• IUPAC Name: trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• SMILES: C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(-c2cc3ccccc3o2)c2c(N)ncnc21.C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(-c2ccoc2)c2c(N)ncnc21.C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(-c2ccsc2)c2c(N)ncnc21.C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(C2=CC=CC2)c2c(N)ncnc21.C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(C2=CC=CC2)c2c(N)ncnc21.Nc1ncnc2c1c(C1=CC=CC1)cn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]1O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H20N4O5.2C17H20N4O4.C16H21N4O13P3.C16H18N4O5.C16H18N4O4S.3Na/c1-20(27)16(26)14(8-25)29-19(20)24-7-11(15-17(21)22-9-23-18(15)24)13-6-10-4-2-3-5-12(10)28-13;2*1-17(24)13(23)11(7-22)25-16(17)21-6-10(9-4-2-3-5-9)12-14(18)19-8-20-15(12)21;17-14-11-9(8-3-1-2-4-8)5-20(15(11)19-7-18-14)16-13(22)12(21)10(31-16)6-30-35(26,27)33-36(28,29)32-34(23,24)25;1-16(23)12(22)10(5-21)25-15(16)20-4-9(8-2-3-24-6-8)11-13(17)18-7-19-14(11)20;1-16(23)12(22)10(5-21)24-15(16)20-4-9(8-2-3-25-6-8)11-13(17)18-7-19-14(11)20;;;/h2-7,9,14,16,19,25-27H,8H2,1H3,(H2,21,22,23);2*2-4,6,8,11,13,16,22-24H,5,7H2,1H3,(H2,18,19,20);1-3,5,7,10,12-13,16,21-22H,4,6H2,(H,26,27)(H,28,29)(H2,17,18,19)(H2,23,24,25);2*2-4,6-7,10,12,15,21-23H,5H2,1H3,(H2,17,18,19);;;/q;;;;;;3*+1/p-3/t14-,16?,19-,20-;2*11-,13?,16-,17-;10-,12?,13+,16-;2*10-,12?,15-,16-;;;/m111111.../s1
• InChIKey: SMXUXCUAYMTAJT-BDQAYNGZSA-K
• XLogP: -7.40
• TPSA: 934.26 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 59
• Rotatable Bonds: 24
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2430.13
LogP ≤ 5	-7.40
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The IUPAC name of trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 160880198) is trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

What is the SMILES notation for trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The canonical SMILES for trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(-c2cc3ccccc3o2)c2c(N)ncnc21.C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(-c2ccoc2)c2c(N)ncnc21.C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(-c2ccsc2)c2c(N)ncnc21.C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(C2=CC=CC2)c2c(N)ncnc21.C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(C2=CC=CC2)c2c(N)ncnc21.Nc1ncnc2c1c(C1=CC=CC1)cn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]1O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The InChIKey is SMXUXCUAYMTAJT-BDQAYNGZSA-K. The full InChI is InChI=1S/C20H20N4O5.2C17H20N4O4.C16H21N4O13P3.C16H18N4O5.C16H18N4O4S.3Na/c1-20(27)16(26)14(8-25)29-19(20)24-7-11(15-17(21)22-9-23-18(15)24)13-6-10-4-2-3-5-12(10)28-13;2*1-17(24)13(23)11(7-22)25-16(17)21-6-10(9-4-2-3-5-9)12-14(18)19-8-20-15(12)21;17-14-11-9(8-3-1-2-4-8)5-20(15(11)19-7-18-14)16-13(22)12(21)10(31-16)6-30-35(26,27)33-36(28,29)32-34(23,24)25;1-16(23)12(22)10(5-21)25-15(16)20-4-9(8-2-3-24-6-8)11-13(17)18-7-19-14(11)20;1-16(23)12(22)10(5-21)24-15(16)20-4-9(8-2-3-25-6-8)11-13(17)18-7-19-14(11)20;;;/h2-7,9,14,16,19,25-27H,8H2,1H3,(H2,21,22,23);2*2-4,6,8,11,13,16,22-24H,5,7H2,1H3,(H2,18,19,20);1-3,5,7,10,12-13,16,21-22H,4,6H2,(H,26,27)(H,28,29)(H2,17,18,19)(H2,23,24,25);2*2-4,6-7,10,12,15,21-23H,5H2,1H3,(H2,17,18,19);;;/q;;;;;;3*+1/p-3/t14-,16?,19-,20-;2*11-,13?,16-,17-;10-,12?,13+,16-;2*10-,12?,15-,16-;;;/m111111.../s1.

What are the key properties of trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 2430.13 g/mol, XLogP of -7.40, 24 rotatable bonds, 24 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2R,3R,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;bis((2R,3R,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol);(2R,3R,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 160880198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).