9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine

C29H33N5O2 — CID 71511975

IUPAC9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine
SMILESC[C@H]1C=C[C@H](C)[C@](COCc2ccccc2)([C@@H](OCc2ccccc2)n2cnc3c(N)ncnc32)C1
InChIInChI=1S/C29H33N5O2/c1-21-13-14-22(2)29(15-21,18-35-16-23-9-5-3-6-10-23)28(36-17-24-11-7-4-8-12-24)34-20-33-25-26(30)31-19-32-27(25)34/h3-14,19-22,28H,15-18H2,1-2H3,(H2,30,31,32)/t21-,22-,28+,29-/m0/s1
InChIKeyAYVPKVWDWPKFML-RGTUZWOVSA-N
MW483.62 g/mol
LogP5.56
Rot. Bonds9

About 9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine

9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine (PubChem CID 71511975) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine.

Molecular Properties

Compound Name9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine
PubChem CID71511975
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine
SMILESC[C@H]1C=C[C@H](C)[C@](COCc2ccccc2)([C@@H](OCc2ccccc2)n2cnc3c(N)ncnc32)C1
InChIInChI=1S/C29H33N5O2/c1-21-13-14-22(2)29(15-21,18-35-16-23-9-5-3-6-10-23)28(36-17-24-11-7-4-8-12-24)34-20-33-25-26(30)31-19-32-27(25)34/h3-14,19-22,28H,15-18H2,1-2H3,(H2,30,31,32)/t21-,22-,28+,29-/m0/s1
InChIKeyAYVPKVWDWPKFML-RGTUZWOVSA-N
XLogP5.56
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

9-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-6-amine
CID 10042585
9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine
CID 68910617
9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine
CID 10338866
9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine
CID 22880551
9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine
CID 11078416
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
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one
CID 146028016
9-[(3R,4S)-4-phenylmethoxyoxolan-3-yl]purin-6-amine
CID 10638769
(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate
CID 10509405
benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate
CID 101048644

Frequently Asked Questions

What is the IUPAC name of 9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine?
The IUPAC name of 9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine (CID 71511975) is 9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine.
What is the SMILES notation for 9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine?
The canonical SMILES for 9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine is C[C@H]1C=C[C@H](C)[C@](COCc2ccccc2)([C@@H](OCc2ccccc2)n2cnc3c(N)ncnc32)C1.
What is the InChIKey of 9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine?
The InChIKey is AYVPKVWDWPKFML-RGTUZWOVSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-21-13-14-22(2)29(15-21,18-35-16-23-9-5-3-6-10-23)28(36-17-24-11-7-4-8-12-24)34-20-33-25-26(30)31-19-32-27(25)34/h3-14,19-22,28H,15-18H2,1-2H3,(H2,30,31,32)/t21-,22-,28+,29-/m0/s1.
What are the key properties of 9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine?
9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine has a molecular weight of 483.62 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine is sourced from PubChem (CID 71511975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).