disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C11H18N4Na2O11P2 — CID 169436958

About disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 169436958) has the molecular formula C11H18N4Na2O11P2 and a molecular weight of 490.21 g/mol. Its IUPAC name is disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 169436958
• Molecular Formula: C11H18N4Na2O11P2
• Molecular Weight: 490.21 g/mol
• Exact Mass: 490.02
• IUPAC Name: disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: NCCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C11H20N4O11P2.2Na/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18;;/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18);;/q;2*+1/p-2/t6-,8-,9-,10-;;/m1../s1
• InChIKey: XPQLJCAVGXYBOL-HJIQGPIZSA-L
• XLogP: -9.60
• TPSA: 244.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.21
LogP ≤ 5	-9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 169436958) is disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is NCCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is XPQLJCAVGXYBOL-HJIQGPIZSA-L. The full InChI is InChI=1S/C11H20N4O11P2.2Na/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18;;/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18);;/q;2*+1/p-2/t6-,8-,9-,10-;;/m1../s1.

What are the key properties of disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 490.21 g/mol, XLogP of -9.60, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 169436958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).