[[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C11H15N5O14P3-3 — CID 148646766

About [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 148646766) has the molecular formula C11H15N5O14P3-3 and a molecular weight of 534.18 g/mol. Its IUPAC name is [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 148646766
• Molecular Formula: C11H15N5O14P3-3
• Molecular Weight: 534.18 g/mol
• Exact Mass: 533.98
• IUPAC Name: [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@@H](OCN=[N+]=[N-])[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H18N5O14P3/c1-6-3-16(11(18)14-10(6)17)9-2-7(26-5-13-15-12)8(28-9)4-27-32(22,23)30-33(24,25)29-31(19,20)21/h3,7-9H,2,4-5H2,1H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/p-3/t7-,8-,9-/m1/s1
• InChIKey: NLCMYGVMMMRQPV-IWSPIJDZSA-K
• XLogP: -1.77
• TPSA: 290.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.18
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 148646766) is [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is Cc1cn([C@H]2C[C@@H](OCN=[N+]=[N-])[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is NLCMYGVMMMRQPV-IWSPIJDZSA-K. The full InChI is InChI=1S/C11H18N5O14P3/c1-6-3-16(11(18)14-10(6)17)9-2-7(26-5-13-15-12)8(28-9)4-27-32(22,23)30-33(24,25)29-31(19,20)21/h3,7-9H,2,4-5H2,1H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/p-3/t7-,8-,9-/m1/s1.

What are the key properties of [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

[[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 534.18 g/mol, XLogP of -1.77, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 148646766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).