[[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate

C24H39N8O16P3S — CID 102144103

About [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate

[[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate (PubChem CID 102144103) has the molecular formula C24H39N8O16P3S and a molecular weight of 820.60 g/mol. Its IUPAC name is [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate.

Molecular Properties

• Compound Name: [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate
• PubChem CID: 102144103
• Molecular Formula: C24H39N8O16P3S
• Molecular Weight: 820.60 g/mol
• Exact Mass: 820.14
• IUPAC Name: [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate
• SMILES: CC1NC(=O)NC1CCCCCC(=O)NCCCC(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H39N8O16P3S/c1-12-13(29-24(37)28-12)6-3-2-4-7-15(33)26-9-5-8-16(34)46-50(40,41)48-51(42,43)47-49(38,39)44-10-14-18(35)19(36)22(45-14)32-11-27-17-20(32)30-23(25)31-21(17)52/h11-14,18-19,22,35-36H,2-10H2,1H3,(H,26,33)(H,38,39)(H,40,41)(H,42,43)(H2,28,29,37)(H3,25,30,31,52)/t12?,13?,14-,18-,19-,22-/m1/s1
• InChIKey: ZPTCIFPPZDUESG-CMQOJTBXSA-N
• XLogP: 0.50
• TPSA: 358.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.60
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate?

The IUPAC name of [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate (CID 102144103) is [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate.

What is the SMILES notation for [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate?

The canonical SMILES for [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate is CC1NC(=O)NC1CCCCCC(=O)NCCCC(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate?

The InChIKey is ZPTCIFPPZDUESG-CMQOJTBXSA-N. The full InChI is InChI=1S/C24H39N8O16P3S/c1-12-13(29-24(37)28-12)6-3-2-4-7-15(33)26-9-5-8-16(34)46-50(40,41)48-51(42,43)47-49(38,39)44-10-14-18(35)19(36)22(45-14)32-11-27-17-20(32)30-23(25)31-21(17)52/h11-14,18-19,22,35-36H,2-10H2,1H3,(H,26,33)(H,38,39)(H,40,41)(H,42,43)(H2,28,29,37)(H3,25,30,31,52)/t12?,13?,14-,18-,19-,22-/m1/s1.

What are the key properties of [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate?

[[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate has a molecular weight of 820.60 g/mol, XLogP of 0.50, 19 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate is sourced from PubChem (CID 102144103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).