[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H26N3O12P3 — CID 163556647

About [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 163556647) has the molecular formula C14H26N3O12P3 and a molecular weight of 521.29 g/mol. Its IUPAC name is [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 163556647
• Molecular Formula: C14H26N3O12P3
• Molecular Weight: 521.29 g/mol
• Exact Mass: 521.07
• IUPAC Name: [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)CC[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCC(n2ccc(N)nc2=O)O1
• InChI: InChI=1S/C14H26N3O12P3/c1-10(2)3-6-14(7-4-12(27-14)17-8-5-11(15)16-13(17)18)9-26-31(22,23)29-32(24,25)28-30(19,20)21/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H,22,23)(H,24,25)(H2,15,16,18)(H2,19,20,21)/t12?,14-/m0/s1
• InChIKey: FNQCQPYDLTXLEP-PYMCNQPYSA-N
• XLogP: 1.65
• TPSA: 229.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.29
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	5
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 [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 163556647) is [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)CC[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCC(n2ccc(N)nc2=O)O1.

What is the InChIKey of [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is FNQCQPYDLTXLEP-PYMCNQPYSA-N. The full InChI is InChI=1S/C14H26N3O12P3/c1-10(2)3-6-14(7-4-12(27-14)17-8-5-11(15)16-13(17)18)9-26-31(22,23)29-32(24,25)28-30(19,20)21/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H,22,23)(H,24,25)(H2,15,16,18)(H2,19,20,21)/t12?,14-/m0/s1.

What are the key properties of [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 521.29 g/mol, XLogP of 1.65, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 163556647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).