[(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

C20H30N6O5 — CID 101136570

IUPAC[(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
SMILESCC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](Cn2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H30N6O5/c1-5-10(2)13(21)19(27)28-7-12-16-15(30-20(3,4)31-16)11(29-12)6-26-9-25-14-17(22)23-8-24-18(14)26/h8-13,15-16H,5-7,21H2,1-4H3,(H2,22,23,24)/t10-,11-,12+,13-,15-,16+/m0/s1
InChIKeyKUUAIKNEYPJJQI-RBBOIFPTSA-N
MW434.50 g/mol
LogP0.61
Rot. Bonds7

About [(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

[(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 (PubChem CID 101136570) has the molecular formula C20H30N6O5 and a molecular weight of 434.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101136570
Molecular FormulaC20H30N6O5
Molecular Weight434.50 g/mol
Exact Mass434.23
IUPAC Name[(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
SMILESCC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](Cn2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H30N6O5/c1-5-10(2)13(21)19(27)28-7-12-16-15(30-20(3,4)31-16)11(29-12)6-26-9-25-14-17(22)23-8-24-18(14)26/h8-13,15-16H,5-7,21H2,1-4H3,(H2,22,23,24)/t10-,11-,12+,13-,15-,16+/m0/s1
InChIKeyKUUAIKNEYPJJQI-RBBOIFPTSA-N
XLogP0.61
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

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
[(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate
CID 11027007
(2S,3S)-N-[[(3aR,4R,6S,6aS)-6-[2-[6-(benzylamino)purin-9-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-2-amino-N-hydroxy-3-methylpentanamide
CID 101136563
[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
CID 59824666
[(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
[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 59960729
[(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid
CID 67973743
[(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate
CID 71056233
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
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](Cn2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is KUUAIKNEYPJJQI-RBBOIFPTSA-N. The full InChI is InChI=1S/C20H30N6O5/c1-5-10(2)13(21)19(27)28-7-12-16-15(30-20(3,4)31-16)11(29-12)6-26-9-25-14-17(22)23-8-24-18(14)26/h8-13,15-16H,5-7,21H2,1-4H3,(H2,22,23,24)/t10-,11-,12+,13-,15-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 434.50 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101136570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).