[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H18N3O14P3 — CID 54422357

About [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 54422357) has the molecular formula C10H18N3O14P3 and a molecular weight of 497.18 g/mol. Its IUPAC name is [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 54422357
• Molecular Formula: C10H18N3O14P3
• Molecular Weight: 497.18 g/mol
• Exact Mass: 497.00
• IUPAC Name: [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: COC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O
• InChI: InChI=1S/C10H18N3O14P3/c1-23-9(25-29(19,20)27-30(21,22)26-28(16,17)18)8-5(14)4-7(24-8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t5-,7+,8-,9?/m0/s1
• InChIKey: WBRWLPBMTLCWPM-JMXVFPMBSA-N
• XLogP: -1.21
• TPSA: 259.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.18
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 54422357) is [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is COC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O.

What is the InChIKey of [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is WBRWLPBMTLCWPM-JMXVFPMBSA-N. The full InChI is InChI=1S/C10H18N3O14P3/c1-23-9(25-29(19,20)27-30(21,22)26-28(16,17)18)8-5(14)4-7(24-8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t5-,7+,8-,9?/m0/s1.

What are the key properties of [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 497.18 g/mol, XLogP of -1.21, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-methoxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 54422357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).