(1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

C18H22ClN5O2 — CID 70691614

IUPAC(1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
InChIInChI=1S/C18H22ClN5O2/c19-18-22-16(21-11-4-7-1-2-8(11)3-7)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t7-,8-,9-,10+,11+,13+,14+,15-/m0/s1
InChIKeyZLLOSSUFUKWKEK-YQNZPUROSA-N
MW375.86 g/mol
LogP1.99
Rot. Bonds3

About (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 70691614) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID70691614
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name(1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
InChIInChI=1S/C18H22ClN5O2/c19-18-22-16(21-11-4-7-1-2-8(11)3-7)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t7-,8-,9-,10+,11+,13+,14+,15-/m0/s1
InChIKeyZLLOSSUFUKWKEK-YQNZPUROSA-N
XLogP1.99
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol with MolForge

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Related Compounds

(1S,2R,3S,4R,5S)-4-[6-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]-1-(chloromethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155557387
(1S,2R,3S,4R,5S)-4-[6-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
CID 155530292
(2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
CID 163423449
(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70676458
(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
(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide
CID 163580639
(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 44632794
N-(2-bicyclo[2.2.1]heptanyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 79075583
(2R,3R,4S,5R)-2-[6-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71454442
(1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70677099
(2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957097
(2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol
CID 46238303

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 70691614) is (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is ZLLOSSUFUKWKEK-YQNZPUROSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c19-18-22-16(21-11-4-7-1-2-8(11)3-7)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t7-,8-,9-,10+,11+,13+,14+,15-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 375.86 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 70691614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).