hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C95H100N24Na6O45P6S2 — CID 157280680

IUPAChexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)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](CO)C(O)[C@@H]1O.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+].[Na+].[Na+].[Na+]
InChIInChI=1S/C19H18N4O5.C16H21N4O13P3.C15H19N4O14P3.C15H16N4O5.2C15H16N4O4S.6Na/c20-17-14-10(12-5-9-3-1-2-4-11(9)27-12)6-23(18(14)22-8-21-17)19-16(26)15(25)13(7-24)28-19;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;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(7-1-2-23-5-7)3-19(14(10)18-6-17-13)15-12(22)11(21)9(4-20)24-15;16-13-10-8(7-1-2-24-5-7)3-19(14(10)18-6-17-13)15-12(22)11(21)9(4-20)23-15;16-13-10-7(9-2-1-3-24-9)4-19(14(10)18-6-17-13)15-12(22)11(21)8(5-20)23-15;;;;;;/h1-6,8,13,15-16,19,24-26H,7H2,(H2,20,21,22);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);1-4,6,9,11-12,15,20-21H,5H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24);2*1-3,5-6,9,11-12,15,20-22H,4H2,(H2,16,17,18);1-4,6,8,11-12,15,20-22H,5H2,(H2,16,17,18);;;;;;/q;;;;;;6*+1/p-6/t13-,15?,16+,19-;10-,12?,13+,16-;3*9-,11?,12+,15-;8-,11?,12+,15-;;;;;;/m111111....../s1
InChIKeyAZPZDYBHQWCHGG-OBDYRESFSA-H
MW2685.89 g/mol
LogP-19.58
Rot. Bonds30

About hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 157280680) has the molecular formula C95H100N24Na6O45P6S2 and a molecular weight of 2685.89 g/mol. Its IUPAC name is hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Namehexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID157280680
Molecular FormulaC95H100N24Na6O45P6S2
Molecular Weight2685.89 g/mol
Exact Mass2684.35
IUPAC Namehexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)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](CO)C(O)[C@@H]1O.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+].[Na+].[Na+].[Na+]
InChIInChI=1S/C19H18N4O5.C16H21N4O13P3.C15H19N4O14P3.C15H16N4O5.2C15H16N4O4S.6Na/c20-17-14-10(12-5-9-3-1-2-4-11(9)27-12)6-23(18(14)22-8-21-17)19-16(26)15(25)13(7-24)28-19;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;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(7-1-2-23-5-7)3-19(14(10)18-6-17-13)15-12(22)11(21)9(4-20)24-15;16-13-10-8(7-1-2-24-5-7)3-19(14(10)18-6-17-13)15-12(22)11(21)9(4-20)23-15;16-13-10-7(9-2-1-3-24-9)4-19(14(10)18-6-17-13)15-12(22)11(21)8(5-20)23-15;;;;;;/h1-6,8,13,15-16,19,24-26H,7H2,(H2,20,21,22);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);1-4,6,9,11-12,15,20-21H,5H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24);2*1-3,5-6,9,11-12,15,20-22H,4H2,(H2,16,17,18);1-4,6,8,11-12,15,20-22H,5H2,(H2,16,17,18);;;;;;/q;;;;;;6*+1/p-6/t13-,15?,16+,19-;10-,12?,13+,16-;3*9-,11?,12+,15-;8-,11?,12+,15-;;;;;;/m111111....../s1
InChIKeyAZPZDYBHQWCHGG-OBDYRESFSA-H
XLogP-19.58
TPSA1095.48 Ų
H-Bond Donors24
H-Bond Acceptors69
Rotatable Bonds30
Heavy Atoms178
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002685.89
LogP ≤ 5-19.58
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1069

Computed Properties (RDKit)

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

Analyze hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 157280680) is hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)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](CO)C(O)[C@@H]1O.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+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is AZPZDYBHQWCHGG-OBDYRESFSA-H. The full InChI is InChI=1S/C19H18N4O5.C16H21N4O13P3.C15H19N4O14P3.C15H16N4O5.2C15H16N4O4S.6Na/c20-17-14-10(12-5-9-3-1-2-4-11(9)27-12)6-23(18(14)22-8-21-17)19-16(26)15(25)13(7-24)28-19;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;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(7-1-2-23-5-7)3-19(14(10)18-6-17-13)15-12(22)11(21)9(4-20)24-15;16-13-10-8(7-1-2-24-5-7)3-19(14(10)18-6-17-13)15-12(22)11(21)9(4-20)23-15;16-13-10-7(9-2-1-3-24-9)4-19(14(10)18-6-17-13)15-12(22)11(21)8(5-20)23-15;;;;;;/h1-6,8,13,15-16,19,24-26H,7H2,(H2,20,21,22);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);1-4,6,9,11-12,15,20-21H,5H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24);2*1-3,5-6,9,11-12,15,20-22H,4H2,(H2,16,17,18);1-4,6,8,11-12,15,20-22H,5H2,(H2,16,17,18);;;;;;/q;;;;;;6*+1/p-6/t13-,15?,16+,19-;10-,12?,13+,16-;3*9-,11?,12+,15-;8-,11?,12+,15-;;;;;;/m111111....../s1.
What are the key properties of hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 2685.89 g/mol, XLogP of -19.58, 30 rotatable bonds, 24 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;(2R,3S,5R)-2-[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-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;[[[(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,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 157280680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).