9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine

C30H35N5O3 — CID 159821050

IUPAC9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine
SMILESCC(C)(C)O[C@H]1C[C@H](n2cnc3c(OCc4ccccc4)nc(N)nc32)C2C[C@]21COCc1ccccc1
InChIInChI=1S/C30H35N5O3/c1-29(2,3)38-24-14-23(22-15-30(22,24)18-36-16-20-10-6-4-7-11-20)35-19-32-25-26(35)33-28(31)34-27(25)37-17-21-12-8-5-9-13-21/h4-13,19,22-24H,14-18H2,1-3H3,(H2,31,33,34)/t22?,23-,24-,30-/m0/s1
InChIKeySWMKRUAEVAUONI-RMKQWSRRSA-N
MW513.64 g/mol
LogP5.34
Rot. Bonds9

About 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine

9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine (PubChem CID 159821050) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine.

Molecular Properties

Compound Name9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine
PubChem CID159821050
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine
SMILESCC(C)(C)O[C@H]1C[C@H](n2cnc3c(OCc4ccccc4)nc(N)nc32)C2C[C@]21COCc1ccccc1
InChIInChI=1S/C30H35N5O3/c1-29(2,3)38-24-14-23(22-15-30(22,24)18-36-16-20-10-6-4-7-11-20)35-19-32-25-26(35)33-28(31)34-27(25)37-17-21-12-8-5-9-13-21/h4-13,19,22-24H,14-18H2,1-3H3,(H2,31,33,34)/t22?,23-,24-,30-/m0/s1
InChIKeySWMKRUAEVAUONI-RMKQWSRRSA-N
XLogP5.34
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine with MolForge

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Related Compounds

6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine
CID 11202340
5-(2-amino-6-phenylmethoxypurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 142675437
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-amine
CID 90323864
(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
[(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol
CID 154620995
9-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-6-amine
CID 10042585
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 101219528
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-phenylmethoxypurin-2-amine
CID 101368462
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541
9-[[(2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-6-phenylmethoxypurin-2-amine
CID 11801419

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine?
The IUPAC name of 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine (CID 159821050) is 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine.
What is the SMILES notation for 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine?
The canonical SMILES for 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine is CC(C)(C)O[C@H]1C[C@H](n2cnc3c(OCc4ccccc4)nc(N)nc32)C2C[C@]21COCc1ccccc1.
What is the InChIKey of 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine?
The InChIKey is SWMKRUAEVAUONI-RMKQWSRRSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-29(2,3)38-24-14-23(22-15-30(22,24)18-36-16-20-10-6-4-7-11-20)35-19-32-25-26(35)33-28(31)34-27(25)37-17-21-12-8-5-9-13-21/h4-13,19,22-24H,14-18H2,1-3H3,(H2,31,33,34)/t22?,23-,24-,30-/m0/s1.
What are the key properties of 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine?
9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine has a molecular weight of 513.64 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine is sourced from PubChem (CID 159821050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).