[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid

C11H17N5O11P2 — CID 59854292

About [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid

[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid (PubChem CID 59854292) has the molecular formula C11H17N5O11P2 and a molecular weight of 457.23 g/mol. Its IUPAC name is [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
• PubChem CID: 59854292
• Molecular Formula: C11H17N5O11P2
• Molecular Weight: 457.23 g/mol
• Exact Mass: 457.04
• IUPAC Name: [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
• SMILES: Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](COP(=O)(O)C(O)(O)P(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H17N5O11P2/c1-5-3-16(10(18)13-9(5)17)8-2-6(14-15-12)7(27-8)4-26-29(24,25)11(19,20)28(21,22)23/h3,6-8,19-20H,2,4H2,1H3,(H,24,25)(H,13,17,18)(H2,21,22,23)/t6?,7-,8-/m1/s1
• InChIKey: SUGYTLOREVYCKV-SPDVFEMOSA-N
• XLogP: -1.21
• TPSA: 257.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.23
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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': '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,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid?

The IUPAC name of [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid (CID 59854292) is [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid.

What is the SMILES notation for [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid?

The canonical SMILES for [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid is Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](COP(=O)(O)C(O)(O)P(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid?

The InChIKey is SUGYTLOREVYCKV-SPDVFEMOSA-N. The full InChI is InChI=1S/C11H17N5O11P2/c1-5-3-16(10(18)13-9(5)17)8-2-6(14-15-12)7(27-8)4-26-29(24,25)11(19,20)28(21,22)23/h3,6-8,19-20H,2,4H2,1H3,(H,24,25)(H,13,17,18)(H2,21,22,23)/t6?,7-,8-/m1/s1.

What are the key properties of [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid?

[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid has a molecular weight of 457.23 g/mol, XLogP of -1.21, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid is sourced from PubChem (CID 59854292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).