[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

C20H24N9O9P — CID 135462914

About [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135462914) has the molecular formula C20H24N9O9P and a molecular weight of 565.44 g/mol. Its IUPAC name is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 135462914
• Molecular Formula: C20H24N9O9P
• Molecular Weight: 565.44 g/mol
• Exact Mass: 565.14
• IUPAC Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OC[C@@H]3CC[C@H](n4cnc5c(=O)[nH]cnc54)O3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32)/t11-,12-,13+,14+,15+/m0/s1
• InChIKey: XURFYCWNUGWGDL-VQJWOFKYSA-N
• XLogP: 0.76
• TPSA: 241.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.44
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 135462914) is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OC[C@@H]3CC[C@H](n4cnc5c(=O)[nH]cnc54)O3)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is XURFYCWNUGWGDL-VQJWOFKYSA-N. The full InChI is InChI=1S/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32)/t11-,12-,13+,14+,15+/m0/s1.

What are the key properties of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 565.44 g/mol, XLogP of 0.76, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135462914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).