9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one

C19H29N5O4 — CID 161050402

IUPAC9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one
SMILESCC(C)CNc1nc2c(ncn2[C@@H]2O[C@H](C(C)C)[C@@H]3OC(C)(C)OC32)c(=O)[nH]1
InChIInChI=1S/C19H29N5O4/c1-9(2)7-20-18-22-15-11(16(25)23-18)21-8-24(15)17-14-13(12(26-17)10(3)4)27-19(5,6)28-14/h8-10,12-14,17H,7H2,1-6H3,(H2,20,22,23,25)/t12-,13+,14?,17-/m1/s1
InChIKeyZJGAZOONCYWBBG-DVJFUJMWSA-N
MW391.47 g/mol
LogP2.26
Rot. Bonds5

About 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one

9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one (PubChem CID 161050402) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one
PubChem CID161050402
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one
SMILESCC(C)CNc1nc2c(ncn2[C@@H]2O[C@H](C(C)C)[C@@H]3OC(C)(C)OC32)c(=O)[nH]1
InChIInChI=1S/C19H29N5O4/c1-9(2)7-20-18-22-15-11(16(25)23-18)21-8-24(15)17-14-13(12(26-17)10(3)4)27-19(5,6)28-14/h8-10,12-14,17H,7H2,1-6H3,(H2,20,22,23,25)/t12-,13+,14?,17-/m1/s1
InChIKeyZJGAZOONCYWBBG-DVJFUJMWSA-N
XLogP2.26
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one with MolForge

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Related Compounds

9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 135965718
9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 160540373
[(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
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-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2,2-dimethoxypropane;methane
CID 157410736
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135867901
9-[(6aR,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 153277565
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate
CID 137098977
[(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
[2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium
CID 136634944
9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 137274423

Frequently Asked Questions

What is the IUPAC name of 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The IUPAC name of 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one (CID 161050402) is 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one is CC(C)CNc1nc2c(ncn2[C@@H]2O[C@H](C(C)C)[C@@H]3OC(C)(C)OC32)c(=O)[nH]1.
What is the InChIKey of 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The InChIKey is ZJGAZOONCYWBBG-DVJFUJMWSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-9(2)7-20-18-22-15-11(16(25)23-18)21-8-24(15)17-14-13(12(26-17)10(3)4)27-19(5,6)28-14/h8-10,12-14,17H,7H2,1-6H3,(H2,20,22,23,25)/t12-,13+,14?,17-/m1/s1.
What are the key properties of 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one has a molecular weight of 391.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one is sourced from PubChem (CID 161050402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).