[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid

C14H18N6O5 — CID 159482859

IUPAC[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN)O[C@H]2n1cnc2cnc(NC(=O)O)nc21
InChIInChI=1S/C14H18N6O5/c1-14(2)24-8-7(3-15)23-11(9(8)25-14)20-5-17-6-4-16-12(18-10(6)20)19-13(21)22/h4-5,7-9,11H,3,15H2,1-2H3,(H,21,22)(H,16,18,19)/t7-,8-,9-,11-/m1/s1
InChIKeyLXFIXQSYGNAEKK-TURQNECASA-N
MW350.34 g/mol
LogP0.29
Rot. Bonds3

About [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid

[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid (PubChem CID 159482859) has the molecular formula C14H18N6O5 and a molecular weight of 350.34 g/mol. Its IUPAC name is [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid.

Molecular Properties

Compound Name[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid
PubChem CID159482859
Molecular FormulaC14H18N6O5
Molecular Weight350.34 g/mol
Exact Mass350.13
IUPAC Name[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN)O[C@H]2n1cnc2cnc(NC(=O)O)nc21
InChIInChI=1S/C14H18N6O5/c1-14(2)24-8-7(3-15)23-11(9(8)25-14)20-5-17-6-4-16-12(18-10(6)20)19-13(21)22/h4-5,7-9,11H,3,15H2,1-2H3,(H,21,22)(H,16,18,19)/t7-,8-,9-,11-/m1/s1
InChIKeyLXFIXQSYGNAEKK-TURQNECASA-N
XLogP0.29
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-purin-9-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521859
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-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 165156022
9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-hex-1-ynylpurin-6-amine
CID 14999730
[[6-chloro-9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]amino]methanone;rubidium(1+)
CID 58085652
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
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
[(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
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite
CID 135858847
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
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
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540

Frequently Asked Questions

What is the IUPAC name of [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid?
The IUPAC name of [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid (CID 159482859) is [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid.
What is the SMILES notation for [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid?
The canonical SMILES for [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN)O[C@H]2n1cnc2cnc(NC(=O)O)nc21.
What is the InChIKey of [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid?
The InChIKey is LXFIXQSYGNAEKK-TURQNECASA-N. The full InChI is InChI=1S/C14H18N6O5/c1-14(2)24-8-7(3-15)23-11(9(8)25-14)20-5-17-6-4-16-12(18-10(6)20)19-13(21)22/h4-5,7-9,11H,3,15H2,1-2H3,(H,21,22)(H,16,18,19)/t7-,8-,9-,11-/m1/s1.
What are the key properties of [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid?
[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid has a molecular weight of 350.34 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]carbamic acid is sourced from PubChem (CID 159482859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).