(4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate

C26H27N7O7S — CID 134320038

About (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate

(4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate (PubChem CID 134320038) has the molecular formula C26H27N7O7S and a molecular weight of 581.61 g/mol. Its IUPAC name is (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate.

Molecular Properties

• Compound Name: (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate
• PubChem CID: 134320038
• Molecular Formula: C26H27N7O7S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.17
• IUPAC Name: (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate
• SMILES: CC1(C)OC2C(COS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)OC(n3cnc4c3ncn3ccnc43)C2O1
• InChI: InChI=1S/C26H27N7O7S/c1-26(2)39-21-18(12-37-41(35,36)31-19(34)8-7-15-11-28-17-6-4-3-5-16(15)17)38-25(22(21)40-26)33-14-29-20-23-27-9-10-32(23)13-30-24(20)33/h3-6,9-11,13-14,18,21-22,25,28H,7-8,12H2,1-2H3,(H,31,34)
• InChIKey: PKRTZCJTCUPPBK-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 163.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?

The IUPAC name of (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate (CID 134320038) is (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate.

What is the SMILES notation for (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?

The canonical SMILES for (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate is CC1(C)OC2C(COS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)OC(n3cnc4c3ncn3ccnc43)C2O1.

What is the InChIKey of (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?

The InChIKey is PKRTZCJTCUPPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O7S/c1-26(2)39-21-18(12-37-41(35,36)31-19(34)8-7-15-11-28-17-6-4-3-5-16(15)17)38-25(22(21)40-26)33-14-29-20-23-27-9-10-32(23)13-30-24(20)33/h3-6,9-11,13-14,18,21-22,25,28H,7-8,12H2,1-2H3,(H,31,34).

What are the key properties of (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?

(4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate has a molecular weight of 581.61 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate is sourced from PubChem (CID 134320038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).