[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate

C30H47N6O11PS — CID 159259314

About [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate

[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 159259314) has the molecular formula C30H47N6O11PS and a molecular weight of 730.78 g/mol. Its IUPAC name is [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 159259314
• Molecular Formula: C30H47N6O11PS
• Molecular Weight: 730.78 g/mol
• Exact Mass: 730.28
• IUPAC Name: [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
• SMILES: COC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)c(=O)[nH]c2=O)CC1OP(=O)(O)OC
• InChI: InChI=1S/C30H47N6O11PS/c1-44-17-22-21(47-48(42,43)45-2)15-26(46-22)36-16-19(28(39)35-30(36)41)11-12-25(38)32-14-8-4-3-7-13-31-24(37)10-6-5-9-23-27-20(18-49-23)33-29(40)34-27/h11-12,16,20-23,26-27H,3-10,13-15,17-18H2,1-2H3,(H,31,37)(H,32,38)(H,42,43)(H2,33,34,40)(H,35,39,41)/b12-11+/t20?,21?,22-,23?,26-,27?/m1/s1
• InChIKey: KWHMPQJFQNKQAA-YXRXIZDPSA-N
• XLogP: 1.13
• TPSA: 228.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.78
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate (CID 159259314) is [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate is COC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)c(=O)[nH]c2=O)CC1OP(=O)(O)OC.

What is the InChIKey of [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

The InChIKey is KWHMPQJFQNKQAA-YXRXIZDPSA-N. The full InChI is InChI=1S/C30H47N6O11PS/c1-44-17-22-21(47-48(42,43)45-2)15-26(46-22)36-16-19(28(39)35-30(36)41)11-12-25(38)32-14-8-4-3-7-13-31-24(37)10-6-5-9-23-27-20(18-49-23)33-29(40)34-27/h11-12,16,20-23,26-27H,3-10,13-15,17-18H2,1-2H3,(H,31,37)(H,32,38)(H,42,43)(H2,33,34,40)(H,35,39,41)/b12-11+/t20?,21?,22-,23?,26-,27?/m1/s1.

What are the key properties of [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 730.78 g/mol, XLogP of 1.13, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 159259314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).