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

C18H26N6O5 — CID 11560506

IUPACtert-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
SMILESCC(C)(C)OC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H26N6O5/c1-17(2,3)29-16(25)23-13-10-14(21-7-20-13)24(8-22-10)15-12-11(9(6-19)26-15)27-18(4,5)28-12/h7-9,11-12,15H,6,19H2,1-5H3,(H,20,21,23,25)/t9-,11-,12-,15-/m1/s1
InChIKeyDQOZFYSBCNKGIF-SDBHATRESA-N
MW406.44 g/mol
LogP1.55
Rot. Bonds3

About 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

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 (PubChem CID 11560506) has the molecular formula C18H26N6O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11560506
Molecular FormulaC18H26N6O5
Molecular Weight406.44 g/mol
Exact Mass406.20
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H26N6O5/c1-17(2,3)29-16(25)23-13-10-14(21-7-20-13)24(8-22-10)15-12-11(9(6-19)26-15)27-18(4,5)28-12/h7-9,11-12,15H,6,19H2,1-5H3,(H,20,21,23,25)/t9-,11-,12-,15-/m1/s1
InChIKeyDQOZFYSBCNKGIF-SDBHATRESA-N
XLogP1.55
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
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
tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate
CID 10415110
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
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 N-[2-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pyrrolidin-2-yl]ethyl]carbamate
CID 130418527
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is DQOZFYSBCNKGIF-SDBHATRESA-N. The full InChI is InChI=1S/C18H26N6O5/c1-17(2,3)29-16(25)23-13-10-14(21-7-20-13)24(8-22-10)15-12-11(9(6-19)26-15)27-18(4,5)28-12/h7-9,11-12,15H,6,19H2,1-5H3,(H,20,21,23,25)/t9-,11-,12-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 406.44 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11560506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).