(2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H19ClN6O4 — CID 57075638

IUPAC(2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccc(NNc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](CO)C(O)C2O)cc1
InChIInChI=1S/C17H19ClN6O4/c1-8-2-4-9(5-3-8)22-23-14-11-15(21-17(18)20-14)24(7-19-11)16-13(27)12(26)10(6-25)28-16/h2-5,7,10,12-13,16,22,25-27H,6H2,1H3,(H,20,21,23)/t10-,12?,13?,16-/m1/s1
InChIKeyFTVFSFLQGLQAAF-VHBSBENZSA-N
MW406.83 g/mol
LogP0.84
Rot. Bonds5

About (2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57075638) has the molecular formula C17H19ClN6O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is (2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57075638
Molecular FormulaC17H19ClN6O4
Molecular Weight406.83 g/mol
Exact Mass406.12
IUPAC Name(2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccc(NNc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](CO)C(O)C2O)cc1
InChIInChI=1S/C17H19ClN6O4/c1-8-2-4-9(5-3-8)22-23-14-11-15(21-17(18)20-14)24(7-19-11)16-13(27)12(26)10(6-25)28-16/h2-5,7,10,12-13,16,22,25-27H,6H2,1H3,(H,20,21,23)/t10-,12?,13?,16-/m1/s1
InChIKeyFTVFSFLQGLQAAF-VHBSBENZSA-N
XLogP0.84
TPSA137.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide
CID 87794572
4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 169149842
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169
(2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 22877228
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57075638) is (2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Cc1ccc(NNc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](CO)C(O)C2O)cc1.
What is the InChIKey of (2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FTVFSFLQGLQAAF-VHBSBENZSA-N. The full InChI is InChI=1S/C17H19ClN6O4/c1-8-2-4-9(5-3-8)22-23-14-11-15(21-17(18)20-14)24(7-19-11)16-13(27)12(26)10(6-25)28-16/h2-5,7,10,12-13,16,22,25-27H,6H2,1H3,(H,20,21,23)/t10-,12?,13?,16-/m1/s1.
What are the key properties of (2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 406.83 g/mol, XLogP of 0.84, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57075638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).