(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid

C19H30N6O10S3 — CID 118456369

About (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 118456369) has the molecular formula C19H30N6O10S3 and a molecular weight of 598.68 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 118456369
• Molecular Formula: C19H30N6O10S3
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.12
• IUPAC Name: (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OS(=O)(=O)CCCCS(=O)(=O)O)C(=O)O
• InChI: InChI=1S/C19H30N6O10S3/c1-36-5-4-11(19(27)28)21-8-12-15(35-38(32,33)7-3-2-6-37(29,30)31)14(26)18(34-12)25-10-24-13-16(20)22-9-23-17(13)25/h9-12,14-15,18,21,26H,2-8H2,1H3,(H,27,28)(H2,20,22,23)(H,29,30,31)/t11-,12+,14+,15+,18+/m0/s1
• InChIKey: CWNCCAQMJJANTE-URQYDQELSA-N
• XLogP: -1.15
• TPSA: 246.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid (CID 118456369) is (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OS(=O)(=O)CCCCS(=O)(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?

The InChIKey is CWNCCAQMJJANTE-URQYDQELSA-N. The full InChI is InChI=1S/C19H30N6O10S3/c1-36-5-4-11(19(27)28)21-8-12-15(35-38(32,33)7-3-2-6-37(29,30)31)14(26)18(34-12)25-10-24-13-16(20)22-9-23-17(13)25/h9-12,14-15,18,21,26H,2-8H2,1H3,(H,27,28)(H2,20,22,23)(H,29,30,31)/t11-,12+,14+,15+,18+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 598.68 g/mol, XLogP of -1.15, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 118456369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).