1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea

C27H37N7O5S — CID 67975426

About 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea

1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 67975426) has the molecular formula C27H37N7O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 67975426
• Molecular Formula: C27H37N7O5S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.26
• IUPAC Name: 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
• SMILES: CC1(C)OC2[C@H](n3cnc4c(N)ncnc43)O[C@H](CS(=O)CCCNC(=O)Nc3ccc(C(C)(C)C)cc3)[C@H]2O1
• InChI: InChI=1S/C27H37N7O5S/c1-26(2,3)16-7-9-17(10-8-16)33-25(35)29-11-6-12-40(36)13-18-20-21(39-27(4,5)38-20)24(37-18)34-15-32-19-22(28)30-14-31-23(19)34/h7-10,14-15,18,20-21,24H,6,11-13H2,1-5H3,(H2,28,30,31)(H2,29,33,35)/t18-,20-,21?,24-,40?/m1/s1
• InChIKey: AKGAYEJJRVQUFO-HPEGROBZSA-N
• XLogP: 3.08
• TPSA: 155.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
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 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?

The IUPAC name of 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea (CID 67975426) is 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea.

What is the SMILES notation for 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea is CC1(C)OC2[C@H](n3cnc4c(N)ncnc43)O[C@H](CS(=O)CCCNC(=O)Nc3ccc(C(C)(C)C)cc3)[C@H]2O1.

What is the InChIKey of 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?

The InChIKey is AKGAYEJJRVQUFO-HPEGROBZSA-N. The full InChI is InChI=1S/C27H37N7O5S/c1-26(2,3)16-7-9-17(10-8-16)33-25(35)29-11-6-12-40(36)13-18-20-21(39-27(4,5)38-20)24(37-18)34-15-32-19-22(28)30-14-31-23(19)34/h7-10,14-15,18,20-21,24H,6,11-13H2,1-5H3,(H2,28,30,31)(H2,29,33,35)/t18-,20-,21?,24-,40?/m1/s1.

What are the key properties of 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?

1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 571.70 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67975426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).