[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]methyl dihydrogen phosphate

C23H32N9O9P — CID 144836974

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]methyl dihydrogen 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]methyl dihydrogen phosphate (PubChem CID 144836974) has the molecular formula C23H32N9O9P and a molecular weight of 609.54 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]methyl dihydrogen 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]methyl dihydrogen phosphate
• PubChem CID: 144836974
• Molecular Formula: C23H32N9O9P
• Molecular Weight: 609.54 g/mol
• Exact Mass: 609.21
• 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]methyl dihydrogen phosphate
• SMILES: NCCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=O)(O)O)O4)c(=O)[nH]c3=O)ncnc21
• InChI: InChI=1S/C23H32N9O9P/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(41-18)11-40-42(37,38)39/h3-4,10,12-13,15-16,18,33H,1-2,5-9,11,24H2,(H,25,34)(H,26,27,28)(H,30,35,36)(H2,37,38,39)/b4-3+
• InChIKey: ZJZSMODDWFVUJY-ONEGZZNKSA-N
• XLogP: -1.59
• TPSA: 261.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.54
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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]methyl dihydrogen 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]methyl dihydrogen phosphate (CID 144836974) 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]methyl dihydrogen 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]methyl dihydrogen 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]methyl dihydrogen phosphate is NCCCCn1cnc2c(NCCNC(=O)/C=C/c3cn(C4CC(O)C(COP(=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]methyl dihydrogen phosphate?

The InChIKey is ZJZSMODDWFVUJY-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H32N9O9P/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(41-18)11-40-42(37,38)39/h3-4,10,12-13,15-16,18,33H,1-2,5-9,11,24H2,(H,25,34)(H,26,27,28)(H,30,35,36)(H2,37,38,39)/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]methyl dihydrogen 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]methyl dihydrogen phosphate has a molecular weight of 609.54 g/mol, XLogP of -1.59, 14 rotatable bonds, 7 hydrogen bond donors, and 14 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]methyl dihydrogen phosphate is sourced from PubChem (CID 144836974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).