(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide

C24H29N9O4S — CID 118726601

About (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide (PubChem CID 118726601) has the molecular formula C24H29N9O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide
• PubChem CID: 118726601
• Molecular Formula: C24H29N9O4S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.21
• IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)n[nH]2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/m0/s1
• InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
• XLogP: 0.18
• TPSA: 203.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide?

The IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide (CID 118726601) is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide.

What is the SMILES notation for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide?

The canonical SMILES for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)n[nH]2)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide?

The InChIKey is RFDAVSSCZOJXSE-VQNOAORESA-N. The full InChI is InChI=1S/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/m0/s1.

What are the key properties of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide?

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide has a molecular weight of 539.62 g/mol, XLogP of 0.18, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide is sourced from PubChem (CID 118726601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).