(2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid

C60H87N19O23S5 — CID 140761209

About (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid

(2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid (PubChem CID 140761209) has the molecular formula C60H87N19O23S5 and a molecular weight of 1602.80 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid
• PubChem CID: 140761209
• Molecular Formula: C60H87N19O23S5
• Molecular Weight: 1602.80 g/mol
• Exact Mass: 1601.48
• IUPAC Name: (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid
• SMILES: CS(CC[C@H](N)C(=O)O)(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OC(=O)CCc1c[nH]c2ccccc12.CS(CC[C@H](N)C(=O)O)(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OS(=O)(=O)CCCCS(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H54N12O16S4.C26H33N7O7S/c1-63(9-5-17(35)33(51)52,11-19-23(47)25(49)31(59-19)45-15-43-21-27(37)39-13-41-29(21)45)61-65(55,56)7-3-4-8-66(57,58)62-64(2,10-6-18(36)34(53)54)12-20-24(48)26(50)32(60-20)46-16-44-22-28(38)40-14-42-30(22)46;1-41(9-8-16(27)26(37)38,40-19(34)7-6-14-10-29-17-5-3-2-4-15(14)17)11-18-21(35)22(36)25(39-18)33-13-32-20-23(28)30-12-31-24(20)33/h13-20,23-26,31-32,47-50H,3-12,35-36H2,1-2H3,(H,51,52)(H,53,54)(H2,37,39,41)(H2,38,40,42);2-5,10,12-13,16,18,21-22,25,29,35-36H,6-9,11,27H2,1H3,(H,37,38)(H2,28,30,31)/t17-,18-,19+,20+,23+,24+,25+,26+,31+,32+;16-,18+,21+,22+,25+/m00/s1
• InChIKey: SZWSSNBTMMVBRO-CEANGGFJSA-N
• XLogP: -2.32
• TPSA: 676.72 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.80
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid (CID 140761209) is (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid is CS(CC[C@H](N)C(=O)O)(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OC(=O)CCc1c[nH]c2ccccc12.CS(CC[C@H](N)C(=O)O)(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OS(=O)(=O)CCCCS(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid?

The InChIKey is SZWSSNBTMMVBRO-CEANGGFJSA-N. The full InChI is InChI=1S/C34H54N12O16S4.C26H33N7O7S/c1-63(9-5-17(35)33(51)52,11-19-23(47)25(49)31(59-19)45-15-43-21-27(37)39-13-41-29(21)45)61-65(55,56)7-3-4-8-66(57,58)62-64(2,10-6-18(36)34(53)54)12-20-24(48)26(50)32(60-20)46-16-44-22-28(38)40-14-42-30(22)46;1-41(9-8-16(27)26(37)38,40-19(34)7-6-14-10-29-17-5-3-2-4-15(14)17)11-18-21(35)22(36)25(39-18)33-13-32-20-23(28)30-12-31-24(20)33/h13-20,23-26,31-32,47-50H,3-12,35-36H2,1-2H3,(H,51,52)(H,53,54)(H2,37,39,41)(H2,38,40,42);2-5,10,12-13,16,18,21-22,25,29,35-36H,6-9,11,27H2,1H3,(H,37,38)(H2,28,30,31)/t17-,18-,19+,20+,23+,24+,25+,26+,31+,32+;16-,18+,21+,22+,25+/m00/s1.

What are the key properties of (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid?

(2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid has a molecular weight of 1602.80 g/mol, XLogP of -2.32, 34 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[4-[[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]oxysulfonylbutylsulfonyloxy-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methyl-λ4-sulfanyl]butanoic acid;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(1H-indol-3-yl)propanoyloxy]-methyl-λ4-sulfanyl]butanoic acid is sourced from PubChem (CID 140761209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).