[[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C25H39N6O16P3S — CID 101220273

About [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 101220273) has the molecular formula C25H39N6O16P3S and a molecular weight of 804.60 g/mol. Its IUPAC name is [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 101220273
• Molecular Formula: C25H39N6O16P3S
• Molecular Weight: 804.60 g/mol
• Exact Mass: 804.14
• IUPAC Name: [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=C(CCCNC(=O)CCCC1SCC2NC(=O)NC21)NC/C=C/c1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H39N6O16P3S/c32-19(6-1-5-18-22-17(14-51-18)28-24(35)29-22)27-11-3-7-20(33)26-10-2-4-15-12-31(25(36)30-23(15)34)21-9-8-16(45-21)13-44-49(40,41)47-50(42,43)46-48(37,38)39/h2,4,12,16-18,21-22H,1,3,5-11,13-14H2,(H,26,33)(H,27,32)(H,40,41)(H,42,43)(H2,28,29,35)(H,30,34,36)(H2,37,38,39)/b4-2+/t16-,17?,18?,21+,22?/m0/s1
• InChIKey: LBVGQTUULLFWKC-FVOPUCNRSA-N
• XLogP: -0.08
• TPSA: 323.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.60
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 101220273) is [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C(CCCNC(=O)CCCC1SCC2NC(=O)NC21)NC/C=C/c1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is LBVGQTUULLFWKC-FVOPUCNRSA-N. The full InChI is InChI=1S/C25H39N6O16P3S/c32-19(6-1-5-18-22-17(14-51-18)28-24(35)29-22)27-11-3-7-20(33)26-10-2-4-15-12-31(25(36)30-23(15)34)21-9-8-16(45-21)13-44-49(40,41)47-50(42,43)46-48(37,38)39/h2,4,12,16-18,21-22H,1,3,5-11,13-14H2,(H,26,33)(H,27,32)(H,40,41)(H,42,43)(H2,28,29,35)(H,30,34,36)(H2,37,38,39)/b4-2+/t16-,17?,18?,21+,22?/m0/s1.

What are the key properties of [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 804.60 g/mol, XLogP of -0.08, 19 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 101220273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).