N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C23H29N7O4S — CID 162673812

About N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 162673812) has the molecular formula C23H29N7O4S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 162673812
• Molecular Formula: C23H29N7O4S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.20
• IUPAC Name: N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)C2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H29N7O4S/c24-20-17-21(28-11-27-20)30(12-29-17)23-19(32)18(31)16(34-23)10-35-7-3-6-25-22(33)15-8-13-4-1-2-5-14(13)9-26-15/h1-2,4-5,11-12,15-16,18-19,23,26,31-32H,3,6-10H2,(H,25,33)(H2,24,27,28)/t15?,16-,18-,19-,23-/m1/s1
• InChIKey: HMZSUDMWDJASBZ-RRBMSBAWSA-N
• XLogP: -0.02
• TPSA: 160.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 162673812) is N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)C2Cc3ccccc3CN2)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is HMZSUDMWDJASBZ-RRBMSBAWSA-N. The full InChI is InChI=1S/C23H29N7O4S/c24-20-17-21(28-11-27-20)30(12-29-17)23-19(32)18(31)16(34-23)10-35-7-3-6-25-22(33)15-8-13-4-1-2-5-14(13)9-26-15/h1-2,4-5,11-12,15-16,18-19,23,26,31-32H,3,6-10H2,(H,25,33)(H2,24,27,28)/t15?,16-,18-,19-,23-/m1/s1.

What are the key properties of N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 499.60 g/mol, XLogP of -0.02, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 162673812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).