[4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid

C20H31N7O5 — CID 67973684

IUPAC[4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid
SMILESCN(CCC(C)(C)NC(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H31N7O5/c1-19(2,25-18(28)29)6-7-26(5)8-11-13-14(32-20(3,4)31-13)17(30-11)27-10-24-12-15(21)22-9-23-16(12)27/h9-11,13-14,17,25H,6-8H2,1-5H3,(H,28,29)(H2,21,22,23)/t11-,13-,14-,17-/m1/s1
InChIKeyCWLQZYISKLHIDS-LSCFUAHRSA-N
MW449.51 g/mol
LogP1.19
Rot. Bonds7

About [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid

[4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid (PubChem CID 67973684) has the molecular formula C20H31N7O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid
PubChem CID67973684
Molecular FormulaC20H31N7O5
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Name[4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid
SMILESCN(CCC(C)(C)NC(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H31N7O5/c1-19(2,25-18(28)29)6-7-26(5)8-11-13-14(32-20(3,4)31-13)17(30-11)27-10-24-12-15(21)22-9-23-16(12)27/h9-11,13-14,17,25H,6-8H2,1-5H3,(H,28,29)(H2,21,22,23)/t11-,13-,14-,17-/m1/s1
InChIKeyCWLQZYISKLHIDS-LSCFUAHRSA-N
XLogP1.19
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid with MolForge

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Related Compounds

9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67989193
N'-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 67989120
5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid
CID 67989010
1-[2-[[(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-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
CID 90064308
2-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]ethyl N-(4-tert-butylphenyl)carbamate
CID 126713042
ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate
CID 58918734
1-[3-[[(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-methylamino]propyl]-1-(4-tert-butylphenyl)urea
CID 67973751
6-[[(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-methylamino]-N-(4-tert-butylphenyl)hexanamide
CID 159176603
O-[4-[[(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-methylamino]butyl]hydroxylamine
CID 25231649
1-[3-[[(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-methylamino]propyl]-3-(4-tert-butyl-3-fluorophenyl)urea
CID 86702417
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
tert-butyl N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-sulfamoylcarbamate
CID 134953699

Frequently Asked Questions

What is the IUPAC name of [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid?
The IUPAC name of [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid (CID 67973684) is [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid.
What is the SMILES notation for [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid?
The canonical SMILES for [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid is CN(CCC(C)(C)NC(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid?
The InChIKey is CWLQZYISKLHIDS-LSCFUAHRSA-N. The full InChI is InChI=1S/C20H31N7O5/c1-19(2,25-18(28)29)6-7-26(5)8-11-13-14(32-20(3,4)31-13)17(30-11)27-10-24-12-15(21)22-9-23-16(12)27/h9-11,13-14,17,25H,6-8H2,1-5H3,(H,28,29)(H2,21,22,23)/t11-,13-,14-,17-/m1/s1.
What are the key properties of [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid?
[4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid has a molecular weight of 449.51 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(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-methylamino]-2-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67973684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).