methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate

C38H66N4O22P2S2 — CID 87672208

About methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate

methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 87672208) has the molecular formula C38H66N4O22P2S2 and a molecular weight of 1057.03 g/mol. Its IUPAC name is methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 87672208
• Molecular Formula: C38H66N4O22P2S2
• Molecular Weight: 1057.03 g/mol
• Exact Mass: 1056.31
• IUPAC Name: methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: COC(=O)C(CCCC1SC[C@@H]2NC(=O)N[C@H]12)[C@@]1(C)OC(C)(COP(=O)(O)OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@](C)(O)C(C)(O)C1(C)O.O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C32H53N4O13PS2.C6H13O9P/c1-28(16-47-50(44,45)48-22(37)13-8-7-11-20-23-18(14-51-20)33-26(39)35-23)30(3,41)32(5,43)31(4,42)29(2,49-28)17(25(38)46-6)10-9-12-21-24-19(15-52-21)34-27(40)36-24;7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h17-21,23-24,41-43H,7-16H2,1-6H3,(H,44,45)(H2,33,35,39)(H2,34,36,40);2-10H,1H2,(H2,11,12,13)/t17?,18-,19-,20-,21?,23-,24-,28?,29+,30+,31?,32?;2-,3-,4+,5+,6+/m01/s1
• InChIKey: ZZEXOODDMQRBOL-PXBUMEGCSA-N
• XLogP: -1.81
• TPSA: 408.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.03
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

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 methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 87672208) is methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate is COC(=O)C(CCCC1SC[C@@H]2NC(=O)N[C@H]12)[C@@]1(C)OC(C)(COP(=O)(O)OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@](C)(O)C(C)(O)C1(C)O.O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is ZZEXOODDMQRBOL-PXBUMEGCSA-N. The full InChI is InChI=1S/C32H53N4O13PS2.C6H13O9P/c1-28(16-47-50(44,45)48-22(37)13-8-7-11-20-23-18(14-51-20)33-26(39)35-23)30(3,41)32(5,43)31(4,42)29(2,49-28)17(25(38)46-6)10-9-12-21-24-19(15-52-21)34-27(40)36-24;7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h17-21,23-24,41-43H,7-16H2,1-6H3,(H,44,45)(H2,33,35,39)(H2,34,36,40);2-10H,1H2,(H2,11,12,13)/t17?,18-,19-,20-,21?,23-,24-,28?,29+,30+,31?,32?;2-,3-,4+,5+,6+/m01/s1.

What are the key properties of methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate?

methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 1057.03 g/mol, XLogP of -1.81, 18 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxy-2,3,4,5,6-pentamethyloxan-2-yl]pentanoate;[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 87672208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).