trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate

C20H29N4Na3O19P2 — CID 10676598

About trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate

trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate (PubChem CID 10676598) has the molecular formula C20H29N4Na3O19P2 and a molecular weight of 760.38 g/mol. Its IUPAC name is trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate
• PubChem CID: 10676598
• Molecular Formula: C20H29N4Na3O19P2
• Molecular Weight: 760.38 g/mol
• Exact Mass: 760.06
• IUPAC Name: trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)([O-])O)O[C@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H32N4O19P2.3Na/c1-7(25)22-12-8(26)4-20(18(31)32,42-16(12)13(28)9(27)5-39-44(34,35)36)43-45(37,38)40-6-10-14(29)15(30)17(41-10)24-3-2-11(21)23-19(24)33;;;/h2-3,8-10,12-17,26-30H,4-6H2,1H3,(H,22,25)(H,31,32)(H,37,38)(H2,21,23,33)(H2,34,35,36);;;/q;3*+1/p-3/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+;;;/m0.../s1
• InChIKey: DWHPPZIFLVARRY-QERFRUBHSA-K
• XLogP: -16.74
• TPSA: 377.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.38
LogP ≤ 5	-16.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate?

The IUPAC name of trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate (CID 10676598) is trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate.

What is the SMILES notation for trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate?

The canonical SMILES for trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)([O-])O)O[C@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate?

The InChIKey is DWHPPZIFLVARRY-QERFRUBHSA-K. The full InChI is InChI=1S/C20H32N4O19P2.3Na/c1-7(25)22-12-8(26)4-20(18(31)32,42-16(12)13(28)9(27)5-39-44(34,35)36)43-45(37,38)40-6-10-14(29)15(30)17(41-10)24-3-2-11(21)23-19(24)33;;;/h2-3,8-10,12-17,26-30H,4-6H2,1H3,(H,22,25)(H,31,32)(H,37,38)(H2,21,23,33)(H2,34,35,36);;;/q;3*+1/p-3/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+;;;/m0.../s1.

What are the key properties of trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate?

trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate has a molecular weight of 760.38 g/mol, XLogP of -16.74, 13 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[hydroxy(oxido)phosphoryl]oxypropyl]-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 10676598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).