[[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C18H21N2O13P3-4 — CID 154593931

About [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 154593931) has the molecular formula C18H21N2O13P3-4 and a molecular weight of 566.29 g/mol. Its IUPAC name is [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 154593931
• Molecular Formula: C18H21N2O13P3-4
• Molecular Weight: 566.29 g/mol
• Exact Mass: 566.03
• IUPAC Name: [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: C#CCCCCC#Cc1cn([C@H]2CC(O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C2)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H25N2O13P3/c1-2-3-4-5-6-7-8-13-11-20(18(23)19-17(13)22)15-9-14(16(21)10-15)12-31-35(27,28)33-36(29,30)32-34(24,25)26/h1,11,14-16,21H,3-6,9-10,12H2,(H,27,28)(H,29,30)(H,19,22,23)(H2,24,25,26)/p-4/t14-,15-,16?/m1/s1
• InChIKey: OJFSGMKRNQDISU-YGFGXBMJSA-J
• XLogP: -1.79
• TPSA: 246.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.29
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 154593931) is [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is C#CCCCCC#Cc1cn([C@H]2CC(O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C2)c(=O)[nH]c1=O.

What is the InChIKey of [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is OJFSGMKRNQDISU-YGFGXBMJSA-J. The full InChI is InChI=1S/C18H25N2O13P3/c1-2-3-4-5-6-7-8-13-11-20(18(23)19-17(13)22)15-9-14(16(21)10-15)12-31-35(27,28)33-36(29,30)32-34(24,25)26/h1,11,14-16,21H,3-6,9-10,12H2,(H,27,28)(H,29,30)(H,19,22,23)(H2,24,25,26)/p-4/t14-,15-,16?/m1/s1.

What are the key properties of [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

[[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 566.29 g/mol, XLogP of -1.79, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 154593931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).