6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine

C26H26ClN5O2 — CID 11202340

IUPAC6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine
SMILESNc1nc(Cl)c2ncn([C@H]3C[C@H](OCc4ccccc4)[C@@]4(COCc5ccccc5)C[C@H]34)c2n1
InChIInChI=1S/C26H26ClN5O2/c27-23-22-24(31-25(28)30-23)32(16-29-22)20-11-21(34-14-18-9-5-2-6-10-18)26(12-19(20)26)15-33-13-17-7-3-1-4-8-17/h1-10,16,19-21H,11-15H2,(H2,28,30,31)/t19-,20+,21+,26-/m1/s1
InChIKeyBJQFRWARHNBJLC-VSCPTIONSA-N
MW475.98 g/mol
LogP4.82
Rot. Bonds8

About 6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine

6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine (PubChem CID 11202340) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine
PubChem CID11202340
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC Name6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine
SMILESNc1nc(Cl)c2ncn([C@H]3C[C@H](OCc4ccccc4)[C@@]4(COCc5ccccc5)C[C@H]34)c2n1
InChIInChI=1S/C26H26ClN5O2/c27-23-22-24(31-25(28)30-23)32(16-29-22)20-11-21(34-14-18-9-5-2-6-10-18)26(12-19(20)26)15-33-13-17-7-3-1-4-8-17/h1-10,16,19-21H,11-15H2,(H2,28,30,31)/t19-,20+,21+,26-/m1/s1
InChIKeyBJQFRWARHNBJLC-VSCPTIONSA-N
XLogP4.82
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine
CID 159821050
[(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 11455839
6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine
CID 100998128
9-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-6-amine
CID 10042585
[(1R,2R)-2-(2-amino-6-chloropurin-9-yl)cyclopentyl]methanol
CID 139633326
9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
CID 68769949
9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine
CID 10603737
6-chloro-9-cyclobutylpurin-2-amine
CID 14781927
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
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541
6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine
CID 175677939
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine
CID 56679930

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine (CID 11202340) is 6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine is Nc1nc(Cl)c2ncn([C@H]3C[C@H](OCc4ccccc4)[C@@]4(COCc5ccccc5)C[C@H]34)c2n1.
What is the InChIKey of 6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine?
The InChIKey is BJQFRWARHNBJLC-VSCPTIONSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c27-23-22-24(31-25(28)30-23)32(16-29-22)20-11-21(34-14-18-9-5-2-6-10-18)26(12-19(20)26)15-33-13-17-7-3-1-4-8-17/h1-10,16,19-21H,11-15H2,(H2,28,30,31)/t19-,20+,21+,26-/m1/s1.
What are the key properties of 6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine?
6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine has a molecular weight of 475.98 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine is sourced from PubChem (CID 11202340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).