[[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate

C26H41N8O17P3S — CID 135983764

About [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate

[[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate (PubChem CID 135983764) has the molecular formula C26H41N8O17P3S and a molecular weight of 862.64 g/mol. Its IUPAC name is [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate.

Molecular Properties

• Compound Name: [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate
• PubChem CID: 135983764
• Molecular Formula: C26H41N8O17P3S
• Molecular Weight: 862.64 g/mol
• Exact Mass: 862.15
• IUPAC Name: [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)[C@H](O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C26H41N8O17P3S/c27-25-32-22-19(23(39)33-25)29-12-34(22)24-21(38)20(37)14(48-24)10-47-52(41,42)50-54(45,46)51-53(43,44)49-17(36)8-2-1-5-9-28-16(35)7-4-3-6-15-18-13(11-55-15)30-26(40)31-18/h12-15,18,20-21,24,37-38H,1-11H2,(H,28,35)(H,41,42)(H,43,44)(H,45,46)(H2,30,31,40)(H3,27,32,33,39)/t13?,14-,15?,18?,20+,21?,24-/m1/s1
• InChIKey: BKKKQLCMRKVMDK-UTLHTJHYSA-N
• XLogP: -0.38
• TPSA: 375.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.64
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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 [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate?

The IUPAC name of [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate (CID 135983764) is [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate.

What is the SMILES notation for [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate?

The canonical SMILES for [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)[C@H](O)C2O)c(=O)[nH]1.

What is the InChIKey of [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate?

The InChIKey is BKKKQLCMRKVMDK-UTLHTJHYSA-N. The full InChI is InChI=1S/C26H41N8O17P3S/c27-25-32-22-19(23(39)33-25)29-12-34(22)24-21(38)20(37)14(48-24)10-47-52(41,42)50-54(45,46)51-53(43,44)49-17(36)8-2-1-5-9-28-16(35)7-4-3-6-15-18-13(11-55-15)30-26(40)31-18/h12-15,18,20-21,24,37-38H,1-11H2,(H,28,35)(H,41,42)(H,43,44)(H,45,46)(H2,30,31,40)(H3,27,32,33,39)/t13?,14-,15?,18?,20+,21?,24-/m1/s1.

What are the key properties of [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate?

[[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate has a molecular weight of 862.64 g/mol, XLogP of -0.38, 20 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate is sourced from PubChem (CID 135983764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).