(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

C19H23Cl2N5O2 — CID 155557387

IUPAC(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
SMILESO[C@H]1[C@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIInChI=1S/C19H23Cl2N5O2/c20-6-19-5-10(19)13(14(27)15(19)28)26-7-22-12-16(24-18(21)25-17(12)26)23-11-4-8-1-2-9(11)3-8/h7-11,13-15,27-28H,1-6H2,(H,23,24,25)/t8-,9+,10+,11-,13+,14-,15-,19-/m0/s1
InChIKeyUZPVEUSTVZGUFZ-OITXHHBMSA-N
MW424.33 g/mol
LogP2.60
Rot. Bonds4

About (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

(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 (PubChem CID 155557387) has the molecular formula C19H23Cl2N5O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155557387
Molecular FormulaC19H23Cl2N5O2
Molecular Weight424.33 g/mol
Exact Mass423.12
IUPAC Name(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
SMILESO[C@H]1[C@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIInChI=1S/C19H23Cl2N5O2/c20-6-19-5-10(19)13(14(27)15(19)28)26-7-22-12-16(24-18(21)25-17(12)26)23-11-4-8-1-2-9(11)3-8/h7-11,13-15,27-28H,1-6H2,(H,23,24,25)/t8-,9+,10+,11-,13+,14-,15-,19-/m0/s1
InChIKeyUZPVEUSTVZGUFZ-OITXHHBMSA-N
XLogP2.60
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
(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
[(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 46229287
(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 87384275
(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
(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
(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70676458
(2R,3S,4R,5R)-5-[6-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 24905916

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@H]1[C@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is UZPVEUSTVZGUFZ-OITXHHBMSA-N. The full InChI is InChI=1S/C19H23Cl2N5O2/c20-6-19-5-10(19)13(14(27)15(19)28)26-7-22-12-16(24-18(21)25-17(12)26)23-11-4-8-1-2-9(11)3-8/h7-11,13-15,27-28H,1-6H2,(H,23,24,25)/t8-,9+,10+,11-,13+,14-,15-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155557387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).