[5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate

C40H63N10O12PS2 — CID 59274358

About [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate

[5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate (PubChem CID 59274358) has the molecular formula C40H63N10O12PS2 and a molecular weight of 971.11 g/mol. Its IUPAC name is [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 59274358
• Molecular Formula: C40H63N10O12PS2
• Molecular Weight: 971.11 g/mol
• Exact Mass: 970.38
• IUPAC Name: [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate
• SMILES: CCC1OC(n2cc(/C=C/C(=O)NCCN(CCNC(=O)CCCCC3SCC4NC(=O)NC43)CCNC(=O)CCCCC3SCC4NC(=O)NC43)c(=O)[nH]c2=O)CC1OP(=O)(O)OC
• InChI: InChI=1S/C40H63N10O12PS2/c1-3-27-28(62-63(58,59)60-2)20-34(61-27)50-21-24(37(54)48-40(50)57)12-13-33(53)43-16-19-49(17-14-41-31(51)10-6-4-8-29-35-25(22-64-29)44-38(55)46-35)18-15-42-32(52)11-7-5-9-30-36-26(23-65-30)45-39(56)47-36/h12-13,21,25-30,34-36H,3-11,14-20,22-23H2,1-2H3,(H,41,51)(H,42,52)(H,43,53)(H,58,59)(H2,44,46,55)(H2,45,47,56)(H,48,54,57)/b13-12+
• InChIKey: JFYVBKUYCCYILB-OUKQBFOZSA-N
• XLogP: 0.48
• TPSA: 292.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.11
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate?

The IUPAC name of [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate (CID 59274358) is [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate.

What is the SMILES notation for [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate?

The canonical SMILES for [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate is CCC1OC(n2cc(/C=C/C(=O)NCCN(CCNC(=O)CCCCC3SCC4NC(=O)NC43)CCNC(=O)CCCCC3SCC4NC(=O)NC43)c(=O)[nH]c2=O)CC1OP(=O)(O)OC.

What is the InChIKey of [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate?

The InChIKey is JFYVBKUYCCYILB-OUKQBFOZSA-N. The full InChI is InChI=1S/C40H63N10O12PS2/c1-3-27-28(62-63(58,59)60-2)20-34(61-27)50-21-24(37(54)48-40(50)57)12-13-33(53)43-16-19-49(17-14-41-31(51)10-6-4-8-29-35-25(22-64-29)44-38(55)46-35)18-15-42-32(52)11-7-5-9-30-36-26(23-65-30)45-39(56)47-36/h12-13,21,25-30,34-36H,3-11,14-20,22-23H2,1-2H3,(H,41,51)(H,42,52)(H,43,53)(H,58,59)(H2,44,46,55)(H2,45,47,56)(H,48,54,57)/b13-12+.

What are the key properties of [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate?

[5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 971.11 g/mol, XLogP of 0.48, 26 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 59274358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).