[[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C32H45N8O19P3 — CID 176519170

About [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 176519170) has the molecular formula C32H45N8O19P3 and a molecular weight of 938.67 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 176519170
• Molecular Formula: C32H45N8O19P3
• Molecular Weight: 938.67 g/mol
• Exact Mass: 938.20
• IUPAC Name: [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)NCC#Cc3cn([C@H]4C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)nc3N)cc2)nn1
• InChI: InChI=1S/C32H45N8O19P3/c1-22-36-38-31(39-37-22)23-4-6-25(7-5-23)55-18-17-54-16-15-53-14-13-52-12-11-51-10-8-28(42)34-9-2-3-24-20-40(32(43)35-30(24)33)29-19-26(41)27(57-29)21-56-61(47,48)59-62(49,50)58-60(44,45)46/h4-7,20,26-27,29,41H,8-19,21H2,1H3,(H,34,42)(H,47,48)(H,49,50)(H2,33,35,43)(H2,44,45,46)/t26-,27+,29+/m0/s1
• InChIKey: WSZFZLVTFYHYHP-YIKNKFAXSA-N
• XLogP: -0.62
• TPSA: 377.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.67
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 176519170) is [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)NCC#Cc3cn([C@H]4C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)nc3N)cc2)nn1.

What is the InChIKey of [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is WSZFZLVTFYHYHP-YIKNKFAXSA-N. The full InChI is InChI=1S/C32H45N8O19P3/c1-22-36-38-31(39-37-22)23-4-6-25(7-5-23)55-18-17-54-16-15-53-14-13-52-12-11-51-10-8-28(42)34-9-2-3-24-20-40(32(43)35-30(24)33)29-19-26(41)27(57-29)21-56-61(47,48)59-62(49,50)58-60(44,45)46/h4-7,20,26-27,29,41H,8-19,21H2,1H3,(H,34,42)(H,47,48)(H,49,50)(H2,33,35,43)(H2,44,45,46)/t26-,27+,29+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 938.67 g/mol, XLogP of -0.62, 26 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 176519170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).