tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate

C27H40N6O6 — CID 130418578

About tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate

tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate (PubChem CID 130418578) has the molecular formula C27H40N6O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate
• PubChem CID: 130418578
• Molecular Formula: C27H40N6O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.30
• IUPAC Name: tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOCC12CCCN(C[C@H]1O[C@@H](n3ccc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)C2
• InChI: InChI=1S/C27H40N6O6/c1-25(2,3)39-24(34)33-11-12-35-15-27(33)8-6-9-31(14-27)13-18-19-20(38-26(4,5)37-19)23(36-18)32-10-7-17-21(28)29-16-30-22(17)32/h7,10,16,18-20,23H,6,8-9,11-15H2,1-5H3,(H2,28,29,30)/t18-,19-,20-,23-,27?/m1/s1
• InChIKey: CXUDUNMNHHUCMR-MDVXBWIUSA-N
• XLogP: 2.53
• TPSA: 126.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate?

The IUPAC name of tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate (CID 130418578) is tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate.

What is the SMILES notation for tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate?

The canonical SMILES for tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate is CC(C)(C)OC(=O)N1CCOCC12CCCN(C[C@H]1O[C@@H](n3ccc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)C2.

What is the InChIKey of tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate?

The InChIKey is CXUDUNMNHHUCMR-MDVXBWIUSA-N. The full InChI is InChI=1S/C27H40N6O6/c1-25(2,3)39-24(34)33-11-12-35-15-27(33)8-6-9-31(14-27)13-18-19-20(38-26(4,5)37-19)23(36-18)32-10-7-17-21(28)29-16-30-22(17)32/h7,10,16,18-20,23H,6,8-9,11-15H2,1-5H3,(H2,28,29,30)/t18-,19-,20-,23-,27?/m1/s1.

What are the key properties of tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate?

tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate is sourced from PubChem (CID 130418578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).