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

C19H27N5O5 — CID 122534103

IUPACtert-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
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)[C@H]2OC(C)(C)OC12
InChIInChI=1S/C19H27N5O5/c1-7-10-12-13(28-19(5,6)27-12)16(26-10)24-9-22-11-14(20-8-21-15(11)24)23-17(25)29-18(2,3)4/h8-10,12-13,16H,7H2,1-6H3,(H,20,21,23,25)/t10-,12?,13+,16-/m1/s1
InChIKeyCXBJMYDLRPTBAN-ZIWBQIBKSA-N
MW405.46 g/mol
LogP3.00
Rot. Bonds3

About 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

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 (PubChem CID 122534103) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID122534103
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Nametert-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
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)[C@H]2OC(C)(C)OC12
InChIInChI=1S/C19H27N5O5/c1-7-10-12-13(28-19(5,6)27-12)16(26-10)24-9-22-11-14(20-8-21-15(11)24)23-17(25)29-18(2,3)4/h8-10,12-13,16H,7H2,1-6H3,(H,20,21,23,25)/t10-,12?,13+,16-/m1/s1
InChIKeyCXBJMYDLRPTBAN-ZIWBQIBKSA-N
XLogP3.00
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 165065183
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-benzylpurin-6-yl]carbamate
CID 126586611
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
9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899
(2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid
CID 159551964
9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate
CID 167460996
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
tert-butyl (2S)-4-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156706669
9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 71037287
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)[C@H]2OC(C)(C)OC12.
What is the InChIKey of 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?
The InChIKey is CXBJMYDLRPTBAN-ZIWBQIBKSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-7-10-12-13(28-19(5,6)27-12)16(26-10)24-9-22-11-14(20-8-21-15(11)24)23-17(25)29-18(2,3)4/h8-10,12-13,16H,7H2,1-6H3,(H,20,21,23,25)/t10-,12?,13+,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 405.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122534103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).