6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine

C22H23ClN4O3 — CID 10550395

IUPAC6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine
SMILESCC1(C)O[C@@H]2[C@@H](COCc3ccccc3)[C@@H]3C[C@]3(n3cnc4c(Cl)ncnc43)[C@@H]2O1
InChIInChI=1S/C22H23ClN4O3/c1-21(2)29-17-14(10-28-9-13-6-4-3-5-7-13)15-8-22(15,18(17)30-21)27-12-26-16-19(23)24-11-25-20(16)27/h3-7,11-12,14-15,17-18H,8-10H2,1-2H3/t14-,15-,17+,18+,22+/m0/s1
InChIKeyCUPDZEHGLJYORT-BOLKEHNOSA-N
MW426.90 g/mol
LogP3.56
Rot. Bonds5

About 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine

6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine (PubChem CID 10550395) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine
PubChem CID10550395
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine
SMILESCC1(C)O[C@@H]2[C@@H](COCc3ccccc3)[C@@H]3C[C@]3(n3cnc4c(Cl)ncnc43)[C@@H]2O1
InChIInChI=1S/C22H23ClN4O3/c1-21(2)29-17-14(10-28-9-13-6-4-3-5-7-13)15-8-22(15,18(17)30-21)27-12-26-16-19(23)24-11-25-20(16)27/h3-7,11-12,14-15,17-18H,8-10H2,1-2H3/t14-,15-,17+,18+,22+/m0/s1
InChIKeyCUPDZEHGLJYORT-BOLKEHNOSA-N
XLogP3.56
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine with MolForge

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Related Compounds

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
(3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol
CID 11416097
2-chloro-9-[(1R,2R,5R,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-6-methylpurine
CID 58680076
9-[(3aR,6S,6aS)-5-chloro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
CID 51003214
6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine
CID 100985058
9-[(3aR,4R,6R,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 11092634
9-[(3aR,4R,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 87303702
9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine
CID 101076383
[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 102103458
6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine
CID 10697235
(3aR,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102531037
(1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
CID 59680938

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine?
The IUPAC name of 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine (CID 10550395) is 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine.
What is the SMILES notation for 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine?
The canonical SMILES for 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine is CC1(C)O[C@@H]2[C@@H](COCc3ccccc3)[C@@H]3C[C@]3(n3cnc4c(Cl)ncnc43)[C@@H]2O1.
What is the InChIKey of 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine?
The InChIKey is CUPDZEHGLJYORT-BOLKEHNOSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-21(2)29-17-14(10-28-9-13-6-4-3-5-7-13)15-8-22(15,18(17)30-21)27-12-26-16-19(23)24-11-25-20(16)27/h3-7,11-12,14-15,17-18H,8-10H2,1-2H3/t14-,15-,17+,18+,22+/m0/s1.
What are the key properties of 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine?
6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine has a molecular weight of 426.90 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine is sourced from PubChem (CID 10550395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).