[[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C34H52N9O17P3S — CID 169494146

About [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 169494146) has the molecular formula C34H52N9O17P3S and a molecular weight of 983.82 g/mol. Its IUPAC name is [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 169494146
• Molecular Formula: C34H52N9O17P3S
• Molecular Weight: 983.82 g/mol
• Exact Mass: 983.24
• IUPAC Name: [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc2c(c(C#CCNC(=O)CCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cn2[C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
• InChI: InChI=1S/C34H52N9O17P3S/c35-33-41-31-29(32(48)42-33)20(17-43(31)28-16-22(44)23(58-28)18-57-62(53,54)60-63(55,56)59-61(50,51)52)8-6-14-37-27(47)12-7-15-38-25(45)10-2-1-5-13-36-26(46)11-4-3-9-24-30-21(19-64-24)39-34(49)40-30/h17,21-24,28,30,44H,1-5,7,9-16,18-19H2,(H,36,46)(H,37,47)(H,38,45)(H,53,54)(H,55,56)(H2,39,40,49)(H2,50,51,52)(H3,35,41,42,48)/t21-,22?,23+,24-,28+,30-/m0/s1
• InChIKey: BGJZEDOSHHBUQG-GWWBDHFCSA-N
• XLogP: 0.06
• TPSA: 394.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.82
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 169494146) is [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(c(C#CCNC(=O)CCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cn2[C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1.

What is the InChIKey of [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BGJZEDOSHHBUQG-GWWBDHFCSA-N. The full InChI is InChI=1S/C34H52N9O17P3S/c35-33-41-31-29(32(48)42-33)20(17-43(31)28-16-22(44)23(58-28)18-57-62(53,54)60-63(55,56)59-61(50,51)52)8-6-14-37-27(47)12-7-15-38-25(45)10-2-1-5-13-36-26(46)11-4-3-9-24-30-21(19-64-24)39-34(49)40-30/h17,21-24,28,30,44H,1-5,7,9-16,18-19H2,(H,36,46)(H,37,47)(H,38,45)(H,53,54)(H,55,56)(H2,39,40,49)(H2,50,51,52)(H3,35,41,42,48)/t21-,22?,23+,24-,28+,30-/m0/s1.

What are the key properties of [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 983.82 g/mol, XLogP of 0.06, 24 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 169494146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).