tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate

C31H39N7O6 — CID 130419101

IUPACtert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CCN(C[C@H]1O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)C2
InChIInChI=1S/C31H39N7O6/c1-29(2,3)44-28(40)38-14-12-31(38)11-13-36(16-31)15-20-22-23(43-30(4,5)42-22)27(41-20)37-18-34-21-24(32-17-33-25(21)37)35-26(39)19-9-7-6-8-10-19/h6-10,17-18,20,22-23,27H,11-16H2,1-5H3,(H,32,33,35,39)/t20-,22-,23-,27-,31?/m1/s1
InChIKeyIZFHDTRAZPBMBI-POVMGHKJSA-N
MW605.70 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate

tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate (PubChem CID 130419101) has the molecular formula C31H39N7O6 and a molecular weight of 605.70 g/mol. Its IUPAC name is tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
PubChem CID130419101
Molecular FormulaC31H39N7O6
Molecular Weight605.70 g/mol
Exact Mass605.30
IUPAC Nametert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CCN(C[C@H]1O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)C2
InChIInChI=1S/C31H39N7O6/c1-29(2,3)44-28(40)38-14-12-31(38)11-13-36(16-31)15-20-22-23(43-30(4,5)42-22)27(41-20)37-18-34-21-24(32-17-33-25(21)37)35-26(39)19-9-7-6-8-10-19/h6-10,17-18,20,22-23,27H,11-16H2,1-5H3,(H,32,33,35,39)/t20-,22-,23-,27-,31?/m1/s1
InChIKeyIZFHDTRAZPBMBI-POVMGHKJSA-N
XLogP3.58
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate with MolForge

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Related Compounds

N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(3aR,4R,6R,6aR)-6-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 130418827
N-[9-[(4R,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 153308261
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide
CID 71202465
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506
N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-4-bromobenzamide
CID 67164793
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
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
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
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate?
The IUPAC name of tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate (CID 130419101) is tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate is CC(C)(C)OC(=O)N1CCC12CCN(C[C@H]1O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]31)C2.
What is the InChIKey of tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate?
The InChIKey is IZFHDTRAZPBMBI-POVMGHKJSA-N. The full InChI is InChI=1S/C31H39N7O6/c1-29(2,3)44-28(40)38-14-12-31(38)11-13-36(16-31)15-20-22-23(43-30(4,5)42-22)27(41-20)37-18-34-21-24(32-17-33-25(21)37)35-26(39)19-9-7-6-8-10-19/h6-10,17-18,20,22-23,27H,11-16H2,1-5H3,(H,32,33,35,39)/t20-,22-,23-,27-,31?/m1/s1.
What are the key properties of tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate?
tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate has a molecular weight of 605.70 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate is sourced from PubChem (CID 130419101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).