[[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C23H30N9O15P3-4 — CID 140748548

About [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 140748548) has the molecular formula C23H30N9O15P3-4 and a molecular weight of 765.46 g/mol. Its IUPAC name is [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 140748548
• Molecular Formula: C23H30N9O15P3-4
• Molecular Weight: 765.46 g/mol
• Exact Mass: 765.11
• IUPAC Name: [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: NCCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O4)c(=O)[nH]c3=O)ncnc21
• InChI: InChI=1S/C23H34N9O15P3/c24-5-1-2-8-31-13-29-19-20(27-12-28-21(19)31)26-7-6-25-17(34)4-3-14-10-32(23(36)30-22(14)35)18-9-15(33)16(45-18)11-44-49(40,41)47-50(42,43)46-48(37,38)39/h3-4,10,12-13,15-16,18,33H,1-2,5-9,11,24H2,(H,25,34)(H,40,41)(H,42,43)(H,26,27,28)(H,30,35,36)(H2,37,38,39)/p-4/b4-3+
• InChIKey: HFSOYVALAIKHIY-ONEGZZNKSA-J
• XLogP: -3.88
• TPSA: 366.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.46
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 140748548) is [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is NCCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O4)c(=O)[nH]c3=O)ncnc21.

What is the InChIKey of [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is HFSOYVALAIKHIY-ONEGZZNKSA-J. The full InChI is InChI=1S/C23H34N9O15P3/c24-5-1-2-8-31-13-29-19-20(27-12-28-21(19)31)26-7-6-25-17(34)4-3-14-10-32(23(36)30-22(14)35)18-9-15(33)16(45-18)11-44-49(40,41)47-50(42,43)46-48(37,38)39/h3-4,10,12-13,15-16,18,33H,1-2,5-9,11,24H2,(H,25,34)(H,40,41)(H,42,43)(H,26,27,28)(H,30,35,36)(H2,37,38,39)/p-4/b4-3+.

What are the key properties of [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

[[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 765.46 g/mol, XLogP of -3.88, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 140748548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).