[(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C18H29N4O10P — CID 130245063

About [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 130245063) has the molecular formula C18H29N4O10P and a molecular weight of 492.42 g/mol. Its IUPAC name is [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 130245063
• Molecular Formula: C18H29N4O10P
• Molecular Weight: 492.42 g/mol
• Exact Mass: 492.16
• IUPAC Name: [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: NCCCCCCNC(=O)/C=C/c1cn(C2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H29N4O10P/c19-7-3-1-2-4-8-20-13(23)6-5-11-9-22(18(27)21-16(11)26)17-15(25)14(24)12(32-17)10-31-33(28,29)30/h5-6,9,12,14-15,17,24-25H,1-4,7-8,10,19H2,(H,20,23)(H,21,26,27)(H2,28,29,30)/b6-5+/t12-,14+,15?,17?/m1/s1
• InChIKey: NAFSKORIFBBADR-XKNCOUSHSA-N
• XLogP: -2.09
• TPSA: 226.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.42
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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 [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 130245063) is [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NCCCCCCNC(=O)/C=C/c1cn(C2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is NAFSKORIFBBADR-XKNCOUSHSA-N. The full InChI is InChI=1S/C18H29N4O10P/c19-7-3-1-2-4-8-20-13(23)6-5-11-9-22(18(27)21-16(11)26)17-15(25)14(24)12(32-17)10-31-33(28,29)30/h5-6,9,12,14-15,17,24-25H,1-4,7-8,10,19H2,(H,20,23)(H,21,26,27)(H2,28,29,30)/b6-5+/t12-,14+,15?,17?/m1/s1.

What are the key properties of [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 492.42 g/mol, XLogP of -2.09, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 130245063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).