[(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane

C21H25ClN4O5 — CID 143846604

IUPAC[(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane
SMILESCCC.COc1ccc(C2O[C@@H]3[C@@H](CO)OC(n4cnc5c(Cl)ncnc54)[C@@H]3O2)cc1
InChIInChI=1S/C18H17ClN4O5.C3H8/c1-25-10-4-2-9(3-5-10)18-27-13-11(6-24)26-17(14(13)28-18)23-8-22-12-15(19)20-7-21-16(12)23;1-3-2/h2-5,7-8,11,13-14,17-18,24H,6H2,1H3;3H2,1-2H3/t11-,13-,14-,17?,18?;/m1./s1
InChIKeyHMJZYCMJPMWUTI-HHHSZAMESA-N
MW448.91 g/mol
LogP3.28
Rot. Bonds4

About [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane

[(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane (PubChem CID 143846604) has the molecular formula C21H25ClN4O5 and a molecular weight of 448.91 g/mol. Its IUPAC name is [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane.

Molecular Properties

Compound Name[(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane
PubChem CID143846604
Molecular FormulaC21H25ClN4O5
Molecular Weight448.91 g/mol
Exact Mass448.15
IUPAC Name[(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane
SMILESCCC.COc1ccc(C2O[C@@H]3[C@@H](CO)OC(n4cnc5c(Cl)ncnc54)[C@@H]3O2)cc1
InChIInChI=1S/C18H17ClN4O5.C3H8/c1-25-10-4-2-9(3-5-10)18-27-13-11(6-24)26-17(14(13)28-18)23-8-22-12-15(19)20-7-21-16(12)23;1-3-2/h2-5,7-8,11,13-14,17-18,24H,6H2,1H3;3H2,1-2H3/t11-,13-,14-,17?,18?;/m1./s1
InChIKeyHMJZYCMJPMWUTI-HHHSZAMESA-N
XLogP3.28
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane 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

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11111800
2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 135665264
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
[(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol
CID 53375978
4-[(3aR,6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenol
CID 71094087
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(6-chloropurin-9-yl)oxolan-2-yl]methanol
CID 174009285
[(3aS,4S,6S,6aS)-4-(6-aminopurin-9-yl)-2-ethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 23877788
benzyl N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 57327207
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 87571733

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane?
The IUPAC name of [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane (CID 143846604) is [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane.
What is the SMILES notation for [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane?
The canonical SMILES for [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane is CCC.COc1ccc(C2O[C@@H]3[C@@H](CO)OC(n4cnc5c(Cl)ncnc54)[C@@H]3O2)cc1.
What is the InChIKey of [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane?
The InChIKey is HMJZYCMJPMWUTI-HHHSZAMESA-N. The full InChI is InChI=1S/C18H17ClN4O5.C3H8/c1-25-10-4-2-9(3-5-10)18-27-13-11(6-24)26-17(14(13)28-18)23-8-22-12-15(19)20-7-21-16(12)23;1-3-2/h2-5,7-8,11,13-14,17-18,24H,6H2,1H3;3H2,1-2H3/t11-,13-,14-,17?,18?;/m1./s1.
What are the key properties of [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane?
[(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane has a molecular weight of 448.91 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane is sourced from PubChem (CID 143846604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).