[1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate

C14H26N4O12P2 — CID 87166101

About [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate

[1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate (PubChem CID 87166101) has the molecular formula C14H26N4O12P2 and a molecular weight of 504.33 g/mol. Its IUPAC name is [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate.

Molecular Properties

• Compound Name: [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate
• PubChem CID: 87166101
• Molecular Formula: C14H26N4O12P2
• Molecular Weight: 504.33 g/mol
• Exact Mass: 504.10
• IUPAC Name: [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate
• SMILES: C[N+](C)(C)CC(OP(=O)([O-])OP(=O)(O)O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N
• InChI: InChI=1S/C14H26N4O12P2/c1-18(2,3)5-8(29-32(26,27)30-31(23,24)25)7-4-17(14(22)16-12(7)15)13-11(21)10(20)9(6-19)28-13/h4,8-11,13,19-21H,5-6H2,1-3H3,(H4-,15,16,22,23,24,25,26,27)/t8?,9-,10-,11-,13-/m1/s1
• InChIKey: IWMVZBJKXHNZDV-ZELGKILVSA-N
• XLogP: -3.22
• TPSA: 246.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	504.33
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate?

The IUPAC name of [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate (CID 87166101) is [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate.

What is the SMILES notation for [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate?

The canonical SMILES for [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate is C[N+](C)(C)CC(OP(=O)([O-])OP(=O)(O)O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N.

What is the InChIKey of [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate?

The InChIKey is IWMVZBJKXHNZDV-ZELGKILVSA-N. The full InChI is InChI=1S/C14H26N4O12P2/c1-18(2,3)5-8(29-32(26,27)30-31(23,24)25)7-4-17(14(22)16-12(7)15)13-11(21)10(20)9(6-19)28-13/h4,8-11,13,19-21H,5-6H2,1-3H3,(H4-,15,16,22,23,24,25,26,27)/t8?,9-,10-,11-,13-/m1/s1.

What are the key properties of [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate?

[1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate has a molecular weight of 504.33 g/mol, XLogP of -3.22, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-(trimethylazaniumyl)ethyl] phosphono phosphate is sourced from PubChem (CID 87166101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).