9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine

C14H19N5O4 — CID 101070451

IUPAC9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine
SMILESCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C14H19N5O4/c1-14(2)22-10-9(20-3)7(21-13(10)23-14)4-19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13H,4H2,1-3H3,(H2,15,16,17)/t7-,9-,10+,13+/m1/s1
InChIKeyQJIYOVSWLRPHDV-PZWLIILKSA-N
MW321.34 g/mol
LogP0.30
Rot. Bonds3

About 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine

9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine (PubChem CID 101070451) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine
PubChem CID101070451
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine
SMILESCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C14H19N5O4/c1-14(2)22-10-9(20-3)7(21-13(10)23-14)4-19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13H,4H2,1-3H3,(H2,15,16,17)/t7-,9-,10+,13+/m1/s1
InChIKeyQJIYOVSWLRPHDV-PZWLIILKSA-N
XLogP0.30
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine with MolForge

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Related Compounds

[(3aR,4R,6S,6aS)-6-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 101136570
N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide
CID 101070331
[(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate
CID 11027007
[(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
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
9-[(3aR,4S,6aR)-6-(aminomethyl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 139546886
9-[(3aS,4S,6S,6aS)-2,2-dimethyl-6-(methylaminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 124930940
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238
(3aS,4S,6aR)-4-[6-[1-[[(3aR,6aS)-4-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 71536173
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843

Frequently Asked Questions

What is the IUPAC name of 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine?
The IUPAC name of 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine (CID 101070451) is 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine?
The canonical SMILES for 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine is CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1Cn1cnc2c(N)ncnc21.
What is the InChIKey of 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine?
The InChIKey is QJIYOVSWLRPHDV-PZWLIILKSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-14(2)22-10-9(20-3)7(21-13(10)23-14)4-19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13H,4H2,1-3H3,(H2,15,16,17)/t7-,9-,10+,13+/m1/s1.
What are the key properties of 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine?
9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine has a molecular weight of 321.34 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 101070451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).