(E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid

C29H47N8O19P3S — CID 58640901

About (E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid

(E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid (PubChem CID 58640901) has the molecular formula C29H47N8O19P3S and a molecular weight of 936.72 g/mol. Its IUPAC name is (E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid.

Molecular Properties

• Compound Name: (E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid
• PubChem CID: 58640901
• Molecular Formula: C29H47N8O19P3S
• Molecular Weight: 936.72 g/mol
• Exact Mass: 936.19
• IUPAC Name: (E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CC[C@H](N)C(=O)O
• InChI: InChI=1S/C29H47N8O19P3S/c1-28(2,23(41)26(42)33-9-8-18(38)32-10-11-60-19(39)7-5-4-6-16(30)27(43)44)13-53-59(50,51)56-58(48,49)52-12-17-21(55-57(45,46)47)22(40)29(3,54-17)37-15-36-20-24(31)34-14-35-25(20)37/h5,7,14-17,21-23,40-41H,4,6,8-13,30H2,1-3H3,(H,32,38)(H,33,42)(H,43,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b7-5+/t16-,17?,21?,22?,23?,29?/m0/s1
• InChIKey: ONEMMXGQZFHUNC-XRKYVJQNSA-N
• XLogP: -1.41
• TPSA: 426.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.72
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid (CID 58640901) is (E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid.

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

The canonical SMILES for (E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid is CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CC[C@H](N)C(=O)O.

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

The InChIKey is ONEMMXGQZFHUNC-XRKYVJQNSA-N. The full InChI is InChI=1S/C29H47N8O19P3S/c1-28(2,23(41)26(42)33-9-8-18(38)32-10-11-60-19(39)7-5-4-6-16(30)27(43)44)13-53-59(50,51)56-58(48,49)52-12-17-21(55-57(45,46)47)22(40)29(3,54-17)37-15-36-20-24(31)34-14-35-25(20)37/h5,7,14-17,21-23,40-41H,4,6,8-13,30H2,1-3H3,(H,32,38)(H,33,42)(H,43,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b7-5+/t16-,17?,21?,22?,23?,29?/m0/s1.

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

(E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid has a molecular weight of 936.72 g/mol, XLogP of -1.41, 24 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S)-2-amino-7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxohept-5-enoic acid is sourced from PubChem (CID 58640901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).