6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid

C28H48N9O19P3S — CID 118515321

About 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid

6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid (PubChem CID 118515321) has the molecular formula C28H48N9O19P3S and a molecular weight of 939.72 g/mol. Its IUPAC name is 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid
• PubChem CID: 118515321
• Molecular Formula: C28H48N9O19P3S
• Molecular Weight: 939.72 g/mol
• Exact Mass: 939.20
• IUPAC Name: 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(N)(N)CCCCC(=O)O
• InChI: InChI=1S/C28H48N9O19P3S/c1-27(2,21(42)24(43)33-8-6-16(38)32-9-10-60-26(44)28(30,31)7-4-3-5-17(39)40)12-53-59(50,51)56-58(48,49)52-11-15-20(55-57(45,46)47)19(41)25(54-15)37-14-36-18-22(29)34-13-35-23(18)37/h13-15,19-21,25,41-42H,3-12,30-31H2,1-2H3,(H,32,38)(H,33,43)(H,39,40)(H,48,49)(H,50,51)(H2,29,34,35)(H2,45,46,47)/t15-,19-,20-,21+,25-/m1/s1
• InChIKey: XPERBADVLLKFCY-ZMHDXICWSA-N
• XLogP: -2.08
• TPSA: 452.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.72
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid?

The IUPAC name of 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid (CID 118515321) is 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid.

What is the SMILES notation for 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid?

The canonical SMILES for 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(N)(N)CCCCC(=O)O.

What is the InChIKey of 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid?

The InChIKey is XPERBADVLLKFCY-ZMHDXICWSA-N. The full InChI is InChI=1S/C28H48N9O19P3S/c1-27(2,21(42)24(43)33-8-6-16(38)32-9-10-60-26(44)28(30,31)7-4-3-5-17(39)40)12-53-59(50,51)56-58(48,49)52-11-15-20(55-57(45,46)47)19(41)25(54-15)37-14-36-18-22(29)34-13-35-23(18)37/h13-15,19-21,25,41-42H,3-12,30-31H2,1-2H3,(H,32,38)(H,33,43)(H,39,40)(H,48,49)(H,50,51)(H2,29,34,35)(H2,45,46,47)/t15-,19-,20-,21+,25-/m1/s1.

What are the key properties of 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid?

6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid has a molecular weight of 939.72 g/mol, XLogP of -2.08, 25 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-diamino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid is sourced from PubChem (CID 118515321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).