(1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol

C26H27N5O5 — CID 67906619

IUPAC(1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol
SMILESCOC1[C@@]2(O)[C@@H](COCc3ccccc3)O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@@]12O
InChIInChI=1S/C26H27N5O5/c1-34-23-25(32)19(14-35-13-18-10-6-3-7-11-18)36-24(26(23,25)33)31-16-30-20-21(28-15-29-22(20)31)27-12-17-8-4-2-5-9-17/h2-11,15-16,19,23-24,32-33H,12-14H2,1H3,(H,27,28,29)/t19-,23?,24-,25+,26+/m1/s1
InChIKeyMRYRQIIZYVDTKX-IFNQHBCASA-N
MW489.53 g/mol
LogP2.04
Rot. Bonds9

About (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol

(1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol (PubChem CID 67906619) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol.

Molecular Properties

Compound Name(1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol
PubChem CID67906619
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name(1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol
SMILESCOC1[C@@]2(O)[C@@H](COCc3ccccc3)O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@@]12O
InChIInChI=1S/C26H27N5O5/c1-34-23-25(32)19(14-35-13-18-10-6-3-7-11-18)36-24(26(23,25)33)31-16-30-20-21(28-15-29-22(20)31)27-12-17-8-4-2-5-9-17/h2-11,15-16,19,23-24,32-33H,12-14H2,1H3,(H,27,28,29)/t19-,23?,24-,25+,26+/m1/s1
InChIKeyMRYRQIIZYVDTKX-IFNQHBCASA-N
XLogP2.04
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676484
3-[6-(benzylamino)purin-9-yl]-1-methylcyclobutan-1-ol
CID 155962940
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
9-[(3aR,4R,6S,6aS)-6-(bromomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylpurin-6-amine
CID 155906148
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
[hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 155444337
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
[(4R,6R,6aS)-4-[6-(benzylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane
CID 165027119
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 135015311
[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 70364936

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The IUPAC name of (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol (CID 67906619) is (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol.
What is the SMILES notation for (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The canonical SMILES for (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol is COC1[C@@]2(O)[C@@H](COCc3ccccc3)O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@@]12O.
What is the InChIKey of (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The InChIKey is MRYRQIIZYVDTKX-IFNQHBCASA-N. The full InChI is InChI=1S/C26H27N5O5/c1-34-23-25(32)19(14-35-13-18-10-6-3-7-11-18)36-24(26(23,25)33)31-16-30-20-21(28-15-29-22(20)31)27-12-17-8-4-2-5-9-17/h2-11,15-16,19,23-24,32-33H,12-14H2,1H3,(H,27,28,29)/t19-,23?,24-,25+,26+/m1/s1.
What are the key properties of (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol?
(1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol has a molecular weight of 489.53 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol is sourced from PubChem (CID 67906619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).