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

C21H22ClN5O3 — CID 51003214

IUPAC9-[(3aR,6S,6aS)-5-chloro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(COCc1ccccc1)=C(Cl)[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C21H22ClN5O3/c1-21(2)29-17-13(9-28-8-12-6-4-3-5-7-12)14(22)16(18(17)30-21)27-11-26-15-19(23)24-10-25-20(15)27/h3-7,10-11,16-18H,8-9H2,1-2H3,(H2,23,24,25)/t16-,17-,18+/m1/s1
InChIKeyQKADFGSXNLYMDU-KURKYZTESA-N
MW427.89 g/mol
LogP3.19
Rot. Bonds5

About 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

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 (PubChem CID 51003214) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(3aR,6S,6aS)-5-chloro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
PubChem CID51003214
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name9-[(3aR,6S,6aS)-5-chloro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(COCc1ccccc1)=C(Cl)[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C21H22ClN5O3/c1-21(2)29-17-13(9-28-8-12-6-4-3-5-7-12)14(22)16(18(17)30-21)27-11-26-15-19(23)24-10-25-20(15)27/h3-7,10-11,16-18H,8-9H2,1-2H3,(H2,23,24,25)/t16-,17-,18+/m1/s1
InChIKeyQKADFGSXNLYMDU-KURKYZTESA-N
XLogP3.19
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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
9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
CID 67400704
benzyl N-[[(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]methylsulfamoyl]carbamate
CID 18665945
[6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 13118249
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
9-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-6-amine
CID 10042585
[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate
CID 155096118
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
CID 158611587
dibenzyl 2-[4-[(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]-3-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 23254999
[(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
9-[(3R,4S)-4-phenylmethoxyoxolan-3-yl]purin-6-amine
CID 10638769
[(5S,7R)-7-(6-aminopurin-9-yl)-3-phenylmethoxy-2,6-dioxatricyclo[3.2.1.03,8]octan-5-yl]methanol
CID 147658240

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)C(COCc1ccccc1)=C(Cl)[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is QKADFGSXNLYMDU-KURKYZTESA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-21(2)29-17-13(9-28-8-12-6-4-3-5-7-12)14(22)16(18(17)30-21)27-11-26-15-19(23)24-10-25-20(15)27/h3-7,10-11,16-18H,8-9H2,1-2H3,(H2,23,24,25)/t16-,17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.89 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51003214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).