N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate

C61H90N17O26P3S3-4 — CID 157274335

About N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate

N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate (PubChem CID 157274335) has the molecular formula C61H90N17O26P3S3-4 and a molecular weight of 1666.61 g/mol. Its IUPAC name is N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
• PubChem CID: 157274335
• Molecular Formula: C61H90N17O26P3S3-4
• Molecular Weight: 1666.61 g/mol
• Exact Mass: 1665.46
• IUPAC Name: N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
• SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H]1CC(=O)N(CCCCCC(=O)NNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1=O.O=C(CCCCCN1C(=O)C=CC1=O)NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C41H65N12O21P3S2.C20H29N5O5S/c1-41(2,19-71-77(68,69)74-76(66,67)70-17-23-33(73-75(63,64)65)32(58)39(72-23)53-21-47-31-35(42)45-20-46-36(31)53)34(59)37(60)44-12-11-26(54)43-13-15-78-25-16-29(57)52(38(25)61)14-7-3-4-9-27(55)50-51-28(56)10-6-5-8-24-30-22(18-79-24)48-40(62)49-30;26-15(7-2-1-5-11-25-17(28)9-10-18(25)29)23-24-16(27)8-4-3-6-14-19-13(12-31-14)21-20(30)22-19/h20-25,30,32-34,39,58-59H,3-19H2,1-2H3,(H,43,54)(H,44,60)(H,50,55)(H,51,56)(H,66,67)(H,68,69)(H2,42,45,46)(H2,48,49,62)(H2,63,64,65);9-10,13-14,19H,1-8,11-12H2,(H,23,26)(H,24,27)(H2,21,22,30)/p-4/t22-,23+,24-,25+,30-,32-,33?,34-,39+;13-,14-,19-/m00/s1
• InChIKey: AYXJGAPGNCTEGJ-PVWGVDJOSA-J
• XLogP: -3.48
• TPSA: 631.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 42
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1666.61
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

The IUPAC name of N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate (CID 157274335) is N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate.

What is the SMILES notation for N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

The canonical SMILES for N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate is CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H]1CC(=O)N(CCCCCC(=O)NNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1=O.O=C(CCCCCN1C(=O)C=CC1=O)NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

The InChIKey is AYXJGAPGNCTEGJ-PVWGVDJOSA-J. The full InChI is InChI=1S/C41H65N12O21P3S2.C20H29N5O5S/c1-41(2,19-71-77(68,69)74-76(66,67)70-17-23-33(73-75(63,64)65)32(58)39(72-23)53-21-47-31-35(42)45-20-46-36(31)53)34(59)37(60)44-12-11-26(54)43-13-15-78-25-16-29(57)52(38(25)61)14-7-3-4-9-27(55)50-51-28(56)10-6-5-8-24-30-22(18-79-24)48-40(62)49-30;26-15(7-2-1-5-11-25-17(28)9-10-18(25)29)23-24-16(27)8-4-3-6-14-19-13(12-31-14)21-20(30)22-19/h20-25,30,32-34,39,58-59H,3-19H2,1-2H3,(H,43,54)(H,44,60)(H,50,55)(H,51,56)(H,66,67)(H,68,69)(H2,42,45,46)(H2,48,49,62)(H2,63,64,65);9-10,13-14,19H,1-8,11-12H2,(H,23,26)(H,24,27)(H2,21,22,30)/p-4/t22-,23+,24-,25+,30-,32-,33?,34-,39+;13-,14-,19-/m00/s1.

What are the key properties of N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate?

N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate has a molecular weight of 1666.61 g/mol, XLogP of -3.48, 42 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide;[(2R,4S,5R)-2-[[[[(3R)-4-[[3-[2-[(3R)-1-[6-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate is sourced from PubChem (CID 157274335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).