[[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H22N5O14P3 — CID 174047008

About [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174047008) has the molecular formula C14H22N5O14P3 and a molecular weight of 577.27 g/mol. Its IUPAC name is [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 174047008
• Molecular Formula: C14H22N5O14P3
• Molecular Weight: 577.27 g/mol
• Exact Mass: 577.04
• IUPAC Name: [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cn([C@H]2CC(OC(N=[N+]=[N-])C3CC3)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H22N5O14P3/c1-7-5-19(14(21)16-12(7)20)11-4-9(31-13(17-18-15)8-2-3-8)10(30-11)6-29-35(25,26)33-36(27,28)32-34(22,23)24/h5,8-11,13H,2-4,6H2,1H3,(H,25,26)(H,27,28)(H,16,20,21)(H2,22,23,24)/t9?,10-,11-,13?/m1/s1
• InChIKey: LVTHXPIZGDATAQ-QRVCZOOMSA-N
• XLogP: 0.91
• TPSA: 281.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.27
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174047008) is [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2CC(OC(N=[N+]=[N-])C3CC3)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is LVTHXPIZGDATAQ-QRVCZOOMSA-N. The full InChI is InChI=1S/C14H22N5O14P3/c1-7-5-19(14(21)16-12(7)20)11-4-9(31-13(17-18-15)8-2-3-8)10(30-11)6-29-35(25,26)33-36(27,28)32-34(22,23)24/h5,8-11,13H,2-4,6H2,1H3,(H,25,26)(H,27,28)(H,16,20,21)(H2,22,23,24)/t9?,10-,11-,13?/m1/s1.

What are the key properties of [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 577.27 g/mol, XLogP of 0.91, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174047008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).