6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid

C39H59N8O22P3S3 — CID 159748201

About 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid (PubChem CID 159748201) has the molecular formula C39H59N8O22P3S3 and a molecular weight of 1181.06 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid.

Molecular Properties

• Compound Name: 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
• PubChem CID: 159748201
• Molecular Formula: C39H59N8O22P3S3
• Molecular Weight: 1181.06 g/mol
• Exact Mass: 1180.21
• IUPAC Name: 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
• SMILES: CCC(NC(=O)C(CC(=O)O)CC(=O)C(CCCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
• InChI: InChI=1S/C39H59N8O22P3S3/c1-2-23(37(55)56)43-36(54)22(16-33(52)53)15-26(48)24(42-31(51)10-4-3-9-29-34-25(20-73-29)44-38(57)45-34)8-6-13-74-75-14-11-30(50)41-12-5-7-21-18-47(39(58)46-35(21)40)32-17-27(49)28(67-32)19-66-71(62,63)69-72(64,65)68-70(59,60)61/h18,22-25,27-29,32,34,49H,2-4,6,8-17,19-20H2,1H3,(H,41,50)(H,42,51)(H,43,54)(H,52,53)(H,55,56)(H,62,63)(H,64,65)(H2,40,46,58)(H2,44,45,57)(H2,59,60,61)/t22?,23?,24?,25-,27?,28?,29-,32?,34-/m0/s1
• InChIKey: LIVVZHZQMLTSBY-AVWOMKDSSA-N
• XLogP: 0.08
• TPSA: 470.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.06
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid?

The IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid (CID 159748201) is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid.

What is the SMILES notation for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid?

The canonical SMILES for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid is CCC(NC(=O)C(CC(=O)O)CC(=O)C(CCCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O.

What is the InChIKey of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid?

The InChIKey is LIVVZHZQMLTSBY-AVWOMKDSSA-N. The full InChI is InChI=1S/C39H59N8O22P3S3/c1-2-23(37(55)56)43-36(54)22(16-33(52)53)15-26(48)24(42-31(51)10-4-3-9-29-34-25(20-73-29)44-38(57)45-34)8-6-13-74-75-14-11-30(50)41-12-5-7-21-18-47(39(58)46-35(21)40)32-17-27(49)28(67-32)19-66-71(62,63)69-72(64,65)68-70(59,60)61/h18,22-25,27-29,32,34,49H,2-4,6,8-17,19-20H2,1H3,(H,41,50)(H,42,51)(H,43,54)(H,52,53)(H,55,56)(H,62,63)(H,64,65)(H2,40,46,58)(H2,44,45,57)(H2,59,60,61)/t22?,23?,24?,25-,27?,28?,29-,32?,34-/m0/s1.

What are the key properties of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid?

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid has a molecular weight of 1181.06 g/mol, XLogP of 0.08, 32 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid is sourced from PubChem (CID 159748201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).