disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C34H35FN8Na2O14P2 — CID 157137778

About disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 157137778) has the molecular formula C34H35FN8Na2O14P2 and a molecular weight of 906.62 g/mol. Its IUPAC name is disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 157137778
• Molecular Formula: C34H35FN8Na2O14P2
• Molecular Weight: 906.62 g/mol
• Exact Mass: 906.15
• IUPAC Name: disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: 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.[Na+].[Na+]
• InChI: InChI=1S/C17H18FN4O7P.C17H19N4O7P.2Na/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;;/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);;/q;;2*+1/p-2/t2*11-,13?,14+,17-;;/m11../s1
• InChIKey: AJVGLOPEVUGYPN-FITVTHSDSA-L
• XLogP: -6.30
• TPSA: 352.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.62
LogP ≤ 5	-6.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 157137778) is disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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.[Na+].[Na+].

What is the InChIKey of disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is AJVGLOPEVUGYPN-FITVTHSDSA-L. The full InChI is InChI=1S/C17H18FN4O7P.C17H19N4O7P.2Na/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;;/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);;/q;;2*+1/p-2/t2*11-,13?,14+,17-;;/m11../s1.

What are the key properties of disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 906.62 g/mol, XLogP of -6.30, 10 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(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-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 157137778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).