tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate

C24H32N6O7S — CID 10415110

About tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate

tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate (PubChem CID 10415110) has the molecular formula C24H32N6O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate
• PubChem CID: 10415110
• Molecular Formula: C24H32N6O7S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.21
• IUPAC Name: tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate
• SMILES: CC(C)(C)OC(=O)NO[C@H]1C=C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NC=O)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C1
• InChI: InChI=1S/C24H32N6O7S/c1-23(2,3)36-22(32)29-37-13-6-7-14(8-13)38-9-15-17-18(35-24(4,5)34-17)21(33-15)30-11-27-16-19(28-12-31)25-10-26-20(16)30/h6-7,10-15,17-18,21H,8-9H2,1-5H3,(H,29,32)(H,25,26,28,31)/t13-,14-,15+,17+,18+,21+/m0/s1
• InChIKey: BPXLIPPXFCDUPD-WILZBUOQSA-N
• XLogP: 2.70
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate?

The IUPAC name of tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate (CID 10415110) is tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate.

What is the SMILES notation for tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate?

The canonical SMILES for tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate is CC(C)(C)OC(=O)NO[C@H]1C=C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NC=O)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C1.

What is the InChIKey of tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate?

The InChIKey is BPXLIPPXFCDUPD-WILZBUOQSA-N. The full InChI is InChI=1S/C24H32N6O7S/c1-23(2,3)36-22(32)29-37-13-6-7-14(8-13)38-9-15-17-18(35-24(4,5)34-17)21(33-15)30-11-27-16-19(28-12-31)25-10-26-20(16)30/h6-7,10-15,17-18,21H,8-9H2,1-5H3,(H,29,32)(H,25,26,28,31)/t13-,14-,15+,17+,18+,21+/m0/s1.

What are the key properties of tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate?

tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate has a molecular weight of 548.62 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate is sourced from PubChem (CID 10415110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).