(1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol

C20H23N5O4 — CID 59796064

IUPAC(1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol
SMILESCOc1ccc(CO[C@H]2C(O)[C@]3(CO)C[C@@H]3[C@H]2n2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C20H23N5O4/c1-28-12-4-2-11(3-5-12)7-29-16-15(13-6-20(13,8-26)17(16)27)25-10-24-14-18(21)22-9-23-19(14)25/h2-5,9-10,13,15-17,26-27H,6-8H2,1H3,(H2,21,22,23)/t13-,15-,16-,17?,20+/m1/s1
InChIKeyMOSWFIUFVZXWSF-CUJAGHSTSA-N
MW397.44 g/mol
LogP0.92
Rot. Bonds6

About (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol

(1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol (PubChem CID 59796064) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol.

Molecular Properties

Compound Name(1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol
PubChem CID59796064
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name(1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol
SMILESCOc1ccc(CO[C@H]2C(O)[C@]3(CO)C[C@@H]3[C@H]2n2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C20H23N5O4/c1-28-12-4-2-11(3-5-12)7-29-16-15(13-6-20(13,8-26)17(16)27)25-10-24-14-18(21)22-9-23-19(14)25/h2-5,9-10,13,15-17,26-27H,6-8H2,1H3,(H2,21,22,23)/t13-,15-,16-,17?,20+/m1/s1
InChIKeyMOSWFIUFVZXWSF-CUJAGHSTSA-N
XLogP0.92
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol 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

(1S,4R)-4-(6-aminopurin-9-yl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexane-1,2-diol
CID 71052653
(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol
CID 59157757
(1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol
CID 59157831
(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
CID 70006116
[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-bis(phenylmethoxy)cyclopentyl]methanol
CID 10433651
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
4-(6-aminopurin-9-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 166634318
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11111800
(1R,2S,3R,5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
CID 102512363
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 22677627

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol?
The IUPAC name of (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol (CID 59796064) is (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol.
What is the SMILES notation for (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol?
The canonical SMILES for (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol is COc1ccc(CO[C@H]2C(O)[C@]3(CO)C[C@@H]3[C@H]2n2cnc3c(N)ncnc32)cc1.
What is the InChIKey of (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol?
The InChIKey is MOSWFIUFVZXWSF-CUJAGHSTSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-28-12-4-2-11(3-5-12)7-29-16-15(13-6-20(13,8-26)17(16)27)25-10-24-14-18(21)22-9-23-19(14)25/h2-5,9-10,13,15-17,26-27H,6-8H2,1H3,(H2,21,22,23)/t13-,15-,16-,17?,20+/m1/s1.
What are the key properties of (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol?
(1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol has a molecular weight of 397.44 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 59796064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).