disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C15H15N4Na2O8P — CID 122653853

About disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 122653853) has the molecular formula C15H15N4Na2O8P and a molecular weight of 456.26 g/mol. Its IUPAC name is disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 122653853
• Molecular Formula: C15H15N4Na2O8P
• Molecular Weight: 456.26 g/mol
• Exact Mass: 456.04
• IUPAC Name: disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C15H17N4O8P.2Na/c16-13-10-7(8-2-1-3-25-8)4-19(14(10)18-6-17-13)15-12(21)11(20)9(27-15)5-26-28(22,23)24;;/h1-4,6,9,11-12,15,20-21H,5H2,(H2,16,17,18)(H2,22,23,24);;/q;2*+1/p-2/t9-,11-,12-,15-;;/m1../s1
• InChIKey: OEIBRZWSKIPHFW-DEHVKTTJSA-L
• XLogP: -7.25
• TPSA: 191.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.26
LogP ≤ 5	-7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 122653853) is disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate is Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is OEIBRZWSKIPHFW-DEHVKTTJSA-L. The full InChI is InChI=1S/C15H17N4O8P.2Na/c16-13-10-7(8-2-1-3-25-8)4-19(14(10)18-6-17-13)15-12(21)11(20)9(27-15)5-26-28(22,23)24;;/h1-4,6,9,11-12,15,20-21H,5H2,(H2,16,17,18)(H2,22,23,24);;/q;2*+1/p-2/t9-,11-,12-,15-;;/m1../s1.

What are the key properties of disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 456.26 g/mol, XLogP of -7.25, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 122653853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).