[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate

C32H56N5O12P — CID 503718

About [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate (PubChem CID 503718) has the molecular formula C32H56N5O12P and a molecular weight of 733.80 g/mol. Its IUPAC name is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
• PubChem CID: 503718
• Molecular Formula: C32H56N5O12P
• Molecular Weight: 733.80 g/mol
• Exact Mass: 733.37
• IUPAC Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
• SMILES: CCCCCCCCCCCCCCCCOP(=O)(OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C32H56N5O12P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-45-50(44,47-21-25-27(38)28(39)29(40)31(42)49-25)46-20-24-23(35-36-33)18-26(48-24)37-19-22(2)30(41)34-32(37)43/h19,23-29,31,38-40,42H,3-18,20-21H2,1-2H3,(H,34,41,43)/t23-,24+,25+,26+,27+,28-,29-,31?,50?/m0/s1
• InChIKey: FRJDGOLIAMLJSO-JKDOKNFRSA-N
• XLogP: 4.25
• TPSA: 247.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.80
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate?

The IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate (CID 503718) is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate.

What is the SMILES notation for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate?

The canonical SMILES for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate is CCCCCCCCCCCCCCCCOP(=O)(OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].

What is the InChIKey of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate?

The InChIKey is FRJDGOLIAMLJSO-JKDOKNFRSA-N. The full InChI is InChI=1S/C32H56N5O12P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-45-50(44,47-21-25-27(38)28(39)29(40)31(42)49-25)46-20-24-23(35-36-33)18-26(48-24)37-19-22(2)30(41)34-32(37)43/h19,23-29,31,38-40,42H,3-18,20-21H2,1-2H3,(H,34,41,43)/t23-,24+,25+,26+,27+,28-,29-,31?,50?/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 hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate?

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate has a molecular weight of 733.80 g/mol, XLogP of 4.25, 24 rotatable bonds, 5 hydrogen bond donors, and 14 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 hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate is sourced from PubChem (CID 503718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).