5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid

C18H25N5O5S — CID 67975388

About 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid

5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid (PubChem CID 67975388) has the molecular formula C18H25N5O5S and a molecular weight of 423.50 g/mol. Its IUPAC name is 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid
• PubChem CID: 67975388
• Molecular Formula: C18H25N5O5S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.16
• IUPAC Name: 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid
• SMILES: CC1(C)O[C@@H]2[C@@H](O1)[C@@H](CSCCCCC(=O)O)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C18H25N5O5S/c1-18(2)27-13-10(7-29-6-4-3-5-11(24)25)26-17(14(13)28-18)23-9-22-12-15(19)20-8-21-16(12)23/h8-10,13-14,17H,3-7H2,1-2H3,(H,24,25)(H2,19,20,21)/t10-,13+,14-,17-/m1/s1
• InChIKey: SYHWXPVAHFVTTQ-KEAXFYSCSA-N
• XLogP: 1.81
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid?

The IUPAC name of 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid (CID 67975388) is 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid.

What is the SMILES notation for 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid?

The canonical SMILES for 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](CSCCCCC(=O)O)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid?

The InChIKey is SYHWXPVAHFVTTQ-KEAXFYSCSA-N. The full InChI is InChI=1S/C18H25N5O5S/c1-18(2)27-13-10(7-29-6-4-3-5-11(24)25)26-17(14(13)28-18)23-9-22-12-15(19)20-8-21-16(12)23/h8-10,13-14,17H,3-7H2,1-2H3,(H,24,25)(H2,19,20,21)/t10-,13+,14-,17-/m1/s1.

What are the key properties of 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid?

5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid has a molecular weight of 423.50 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid is sourced from PubChem (CID 67975388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).