[[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate

C17H26N4O15P3S-3 — CID 23589077

About [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate

[[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 23589077) has the molecular formula C17H26N4O15P3S-3 and a molecular weight of 651.40 g/mol. Its IUPAC name is [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 23589077
• Molecular Formula: C17H26N4O15P3S-3
• Molecular Weight: 651.40 g/mol
• Exact Mass: 651.03
• IUPAC Name: [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: N/C(CCCCS)=N/C/C=C/c1cn(C2OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H29N4O15P3S/c18-12(5-1-2-7-40)19-6-3-4-10-8-21(17(25)20-15(10)24)16-14(23)13(22)11(34-16)9-33-38(29,30)36-39(31,32)35-37(26,27)28/h3-4,8,11,13-14,16,22-23,40H,1-2,5-7,9H2,(H2,18,19)(H,29,30)(H,31,32)(H,20,24,25)(H2,26,27,28)/p-3/b4-3+
• InChIKey: RHFYNHIDPMCSPD-ONEGZZNKSA-K
• XLogP: -2.93
• TPSA: 311.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.40
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate (CID 23589077) is [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate is N/C(CCCCS)=N/C/C=C/c1cn(C2OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]c1=O.

What is the InChIKey of [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is RHFYNHIDPMCSPD-ONEGZZNKSA-K. The full InChI is InChI=1S/C17H29N4O15P3S/c18-12(5-1-2-7-40)19-6-3-4-10-8-21(17(25)20-15(10)24)16-14(23)13(22)11(34-16)9-33-38(29,30)36-39(31,32)35-37(26,27)28/h3-4,8,11,13-14,16,22-23,40H,1-2,5-7,9H2,(H2,18,19)(H,29,30)(H,31,32)(H,20,24,25)(H2,26,27,28)/p-3/b4-3+.

What are the key properties of [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate?

[[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 651.40 g/mol, XLogP of -2.93, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 23589077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).