[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate

C34H38N6O8 — CID 160633762

IUPAC[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate
SMILESCC(=O)[C@@H](NC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC(=O)c5ccccc5)cc4)ncnc32)[C@H]2OC(C)(C)OC12)C(C)C
InChIInChI=1S/C34H38N6O8/c1-19(2)25(20(3)41)39-33(43)44-16-24-27-28(48-34(4,5)47-27)31(46-24)40-18-38-26-29(36-17-37-30(26)40)35-15-21-11-13-23(14-12-21)45-32(42)22-9-7-6-8-10-22/h6-14,17-19,24-25,27-28,31H,15-16H2,1-5H3,(H,39,43)(H,35,36,37)/t24-,25+,27?,28+,31-/m1/s1
InChIKeyRIGLNBVZCWXXFB-XHLHTKLOSA-N
MW658.71 g/mol
LogP4.41
Rot. Bonds11

About [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate

[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate (PubChem CID 160633762) has the molecular formula C34H38N6O8 and a molecular weight of 658.71 g/mol. Its IUPAC name is [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate
PubChem CID160633762
Molecular FormulaC34H38N6O8
Molecular Weight658.71 g/mol
Exact Mass658.28
IUPAC Name[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate
SMILESCC(=O)[C@@H](NC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC(=O)c5ccccc5)cc4)ncnc32)[C@H]2OC(C)(C)OC12)C(C)C
InChIInChI=1S/C34H38N6O8/c1-19(2)25(20(3)41)39-33(43)44-16-24-27-28(48-34(4,5)47-27)31(46-24)40-18-38-26-29(36-17-37-30(26)40)35-15-21-11-13-23(14-12-21)45-32(42)22-9-7-6-8-10-22/h6-14,17-19,24-25,27-28,31H,15-16H2,1-5H3,(H,39,43)(H,35,36,37)/t24-,25+,27?,28+,31-/m1/s1
InChIKeyRIGLNBVZCWXXFB-XHLHTKLOSA-N
XLogP4.41
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate with MolForge

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Related Compounds

9-[(3aR,4R,6S,6aS)-6-(bromomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylpurin-6-amine
CID 155906148
9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 71037287
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
CID 153301888
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
[(3aS,4R,6R)-4-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-oxopropyl)carbamate
CID 157450450
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,6aS)-4-[6-(benzylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane
CID 165027119
(4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide
CID 89211975
[4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 135271608
[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
[(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 N-[(E)-benzylideneamino]carbamate
CID 10527663

Frequently Asked Questions

What is the IUPAC name of [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate?
The IUPAC name of [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate (CID 160633762) is [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate?
The canonical SMILES for [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate is CC(=O)[C@@H](NC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC(=O)c5ccccc5)cc4)ncnc32)[C@H]2OC(C)(C)OC12)C(C)C.
What is the InChIKey of [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate?
The InChIKey is RIGLNBVZCWXXFB-XHLHTKLOSA-N. The full InChI is InChI=1S/C34H38N6O8/c1-19(2)25(20(3)41)39-33(43)44-16-24-27-28(48-34(4,5)47-27)31(46-24)40-18-38-26-29(36-17-37-30(26)40)35-15-21-11-13-23(14-12-21)45-32(42)22-9-7-6-8-10-22/h6-14,17-19,24-25,27-28,31H,15-16H2,1-5H3,(H,39,43)(H,35,36,37)/t24-,25+,27?,28+,31-/m1/s1.
What are the key properties of [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate?
[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate has a molecular weight of 658.71 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate is sourced from PubChem (CID 160633762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).