[(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol

C33H33N5O4 — CID 176613254

IUPAC[(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccccc5)ncnc43)[C@]2(C)O1
InChIInChI=1S/C33H33N5O4/c1-31(2)41-27-25(19-39)40-30(32(27,3)42-31)38-21-36-26-28(34-20-35-29(26)38)37-33(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21,25,27,30,39H,19H2,1-3H3,(H,34,35,37)/t25-,27-,30-,32-/m1/s1
InChIKeyKUWRWEBPXYLICG-WYPUFXDYSA-N
MW563.66 g/mol
LogP5.03
Rot. Bonds7

About [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 176613254) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID176613254
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC Name[(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccccc5)ncnc43)[C@]2(C)O1
InChIInChI=1S/C33H33N5O4/c1-31(2)41-27-25(19-39)40-30(32(27,3)42-31)38-21-36-26-28(34-20-35-29(26)38)37-33(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21,25,27,30,39H,19H2,1-3H3,(H,34,35,37)/t25-,27-,30-,32-/m1/s1
InChIKeyKUWRWEBPXYLICG-WYPUFXDYSA-N
XLogP5.03
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 153285987
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 126723869
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 118012854
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 157338814
[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine;[(2R,3S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methanol;methane
CID 163747444
(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676484
(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501
2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid
CID 172710212

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol (CID 176613254) is [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccccc5)ncnc43)[C@]2(C)O1.
What is the InChIKey of [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is KUWRWEBPXYLICG-WYPUFXDYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-31(2)41-27-25(19-39)40-30(32(27,3)42-31)38-21-36-26-28(34-20-35-29(26)38)37-33(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21,25,27,30,39H,19H2,1-3H3,(H,34,35,37)/t25-,27-,30-,32-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 563.66 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 176613254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).