tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C27H43N7O5 — CID 156542723

IUPACtert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2CC2CC(C)(OC(C)(C)O)C(n3cnc4c(N)ncnc43)O2)CC1
InChIInChI=1S/C27H43N7O5/c1-24(2,3)38-23(35)32-12-9-27(10-13-32)8-7-11-33(27)15-18-14-26(6,39-25(4,5)36)22(37-18)34-17-31-19-20(28)29-16-30-21(19)34/h16-18,22,36H,7-15H2,1-6H3,(H2,28,29,30)
InChIKeyQRBFGMREWSHXPA-UHFFFAOYSA-N
MW545.69 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 156542723) has the molecular formula C27H43N7O5 and a molecular weight of 545.69 g/mol. Its IUPAC name is tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID156542723
Molecular FormulaC27H43N7O5
Molecular Weight545.69 g/mol
Exact Mass545.33
IUPAC Nametert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2CC2CC(C)(OC(C)(C)O)C(n3cnc4c(N)ncnc43)O2)CC1
InChIInChI=1S/C27H43N7O5/c1-24(2,3)38-23(35)32-12-9-27(10-13-32)8-7-11-33(27)15-18-14-26(6,39-25(4,5)36)22(37-18)34-17-31-19-20(28)29-16-30-21(19)34/h16-18,22,36H,7-15H2,1-6H3,(H2,28,29,30)
InChIKeyQRBFGMREWSHXPA-UHFFFAOYSA-N
XLogP3.07
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418941
9-[5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolan-2-yl]purin-6-amine
CID 145364999
tert-butyl 1-[(1R,3R,5R,6R)-5-(6-chloropurin-9-yl)-6,8,8-trimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130419090
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
CID 130418744
tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol
CID 145365006
9-[(2R,5S)-5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-amine
CID 155122262
tritert-butyl 10-[2-[[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 129021879
5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
CID 123507225
tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418736
(2S,4S)-4-[[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91534834
tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate
CID 58529537
tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328033

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 156542723) is tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN2CC2CC(C)(OC(C)(C)O)C(n3cnc4c(N)ncnc43)O2)CC1.
What is the InChIKey of tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is QRBFGMREWSHXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N7O5/c1-24(2,3)38-23(35)32-12-9-27(10-13-32)8-7-11-33(27)15-18-14-26(6,39-25(4,5)36)22(37-18)34-17-31-19-20(28)29-16-30-21(19)34/h16-18,22,36H,7-15H2,1-6H3,(H2,28,29,30).
What are the key properties of tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 545.69 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[5-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 156542723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).