(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

C22H30ClN5O2 — CID 70676458

IUPAC(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-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(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21
InChIInChI=1S/C22H30ClN5O2/c23-22-26-20(25-15(11-5-1-2-6-11)12-7-3-4-8-12)16-21(27-22)28(10-24-16)17-13-9-14(13)18(29)19(17)30/h10-15,17-19,29-30H,1-9H2,(H,25,26,27)/t13-,14+,17+,18+,19-/m0/s1
InChIKeyABFIZLKSVSXUKS-MFVLPEOLSA-N
MW431.97 g/mol
LogP3.55
Rot. Bonds5

About (1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 70676458) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID70676458
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-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(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21
InChIInChI=1S/C22H30ClN5O2/c23-22-26-20(25-15(11-5-1-2-6-11)12-7-3-4-8-12)16-21(27-22)28(10-24-16)17-13-9-14(13)18(29)19(17)30/h10-15,17-19,29-30H,1-9H2,(H,25,26,27)/t13-,14+,17+,18+,19-/m0/s1
InChIKeyABFIZLKSVSXUKS-MFVLPEOLSA-N
XLogP3.55
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70677099
cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol
CID 166570779
(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
2-chloro-N-(dicyclopropylmethyl)-9-[(2R,4S)-8-(1-methylpiperidin-4-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 150099781
(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
(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
2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 70676943
N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide
CID 166570772
2-chloro-N-[(1S)-1-cyclopropylpropyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 70676777
(1R,2R,3S,4R,5S)-4-[6-[di(cyclobutyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155512086
(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 162735315
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 70676458) is (1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-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(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is ABFIZLKSVSXUKS-MFVLPEOLSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c23-22-26-20(25-15(11-5-1-2-6-11)12-7-3-4-8-12)16-21(27-22)28(10-24-16)17-13-9-14(13)18(29)19(17)30/h10-15,17-19,29-30H,1-9H2,(H,25,26,27)/t13-,14+,17+,18+,19-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 431.97 g/mol, XLogP of 3.55, 5 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-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 70676458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).