disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

C11H15N2Na2O9P — CID 102469393

About disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate (PubChem CID 102469393) has the molecular formula C11H15N2Na2O9P and a molecular weight of 396.20 g/mol. Its IUPAC name is disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate.

Molecular Properties

• Compound Name: disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
• PubChem CID: 102469393
• Molecular Formula: C11H15N2Na2O9P
• Molecular Weight: 396.20 g/mol
• Exact Mass: 396.03
• IUPAC Name: disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
• SMILES: Cc1cn([C@@H]2O[C@H]([C@H](O)C[P+]([O-])([O-])O)[C@@H](O)[C@H]2O)c(=O)nc1[O-].[Na+].[Na+]
• InChI: InChI=1S/C11H17N2O9P.2Na/c1-4-2-13(11(18)12-9(4)17)10-7(16)6(15)8(22-10)5(14)3-23(19,20)21;;/h2,5-8,10,14-16H,3H2,1H3,(H,12,17,18)(H2,19,20,21);;/q;2*+1/p-2/t5-,6+,7-,8-,10-;;/m1../s1
• InChIKey: XAGZLIFNFZVMQV-UJGWDLHCSA-L
• XLogP: -10.91
• TPSA: 194.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.20
LogP ≤ 5	-10.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

The IUPAC name of disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate (CID 102469393) is disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate.

What is the SMILES notation for disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

The canonical SMILES for disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate is Cc1cn([C@@H]2O[C@H]([C@H](O)C[P+]([O-])([O-])O)[C@@H](O)[C@H]2O)c(=O)nc1[O-].[Na+].[Na+].

What is the InChIKey of disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

The InChIKey is XAGZLIFNFZVMQV-UJGWDLHCSA-L. The full InChI is InChI=1S/C11H17N2O9P.2Na/c1-4-2-13(11(18)12-9(4)17)10-7(16)6(15)8(22-10)5(14)3-23(19,20)21;;/h2,5-8,10,14-16H,3H2,1H3,(H,12,17,18)(H2,19,20,21);;/q;2*+1/p-2/t5-,6+,7-,8-,10-;;/m1../s1.

What are the key properties of disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate has a molecular weight of 396.20 g/mol, XLogP of -10.91, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-[hydroxy(dioxido)phosphaniumyl]ethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate is sourced from PubChem (CID 102469393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).