(1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

C20H21ClFN5O3 — CID 121494157

IUPAC(1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@H]1[C@@H](O)C[C@@]2(n3cnc4c(NCc5ccccc5OCCF)nc(Cl)nc43)C[C@@H]12
InChIInChI=1S/C20H21ClFN5O3/c21-19-25-17(23-9-11-3-1-2-4-14(11)30-6-5-22)15-18(26-19)27(10-24-15)20-7-12(20)16(29)13(28)8-20/h1-4,10,12-13,16,28-29H,5-9H2,(H,23,25,26)/t12-,13-,16+,20-/m0/s1
InChIKeyIHLWYZLUTIQPGV-YDYCPSOVSA-N
MW433.87 g/mol
LogP2.28
Rot. Bonds7

About (1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 121494157) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is (1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID121494157
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name(1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@H]1[C@@H](O)C[C@@]2(n3cnc4c(NCc5ccccc5OCCF)nc(Cl)nc43)C[C@@H]12
InChIInChI=1S/C20H21ClFN5O3/c21-19-25-17(23-9-11-3-1-2-4-14(11)30-6-5-22)15-18(26-19)27(10-24-15)20-7-12(20)16(29)13(28)8-20/h1-4,10,12-13,16,28-29H,5-9H2,(H,23,25,26)/t12-,13-,16+,20-/m0/s1
InChIKeyIHLWYZLUTIQPGV-YDYCPSOVSA-N
XLogP2.28
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356312
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 10301919
(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356332
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 88959674
[5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone
CID 56664292
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 87333330
(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10001156
(2S,3S,4R,5R)-5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxythiolane-2-carboxamide
CID 11663152
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 10252303
(2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol
CID 151188558
(2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 170765496

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 121494157) is (1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is O[C@H]1[C@@H](O)C[C@@]2(n3cnc4c(NCc5ccccc5OCCF)nc(Cl)nc43)C[C@@H]12.
What is the InChIKey of (1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is IHLWYZLUTIQPGV-YDYCPSOVSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c21-19-25-17(23-9-11-3-1-2-4-14(11)30-6-5-22)15-18(26-19)27(10-24-15)20-7-12(20)16(29)13(28)8-20/h1-4,10,12-13,16,28-29H,5-9H2,(H,23,25,26)/t12-,13-,16+,20-/m0/s1.
What are the key properties of (1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 433.87 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 121494157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).