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

C17H18ClN5O4 — CID 175676484

IUPAC(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@](O)(Cl)[C@@H]1O
InChIInChI=1S/C17H18ClN5O4/c18-17(26)13(25)11(7-24)27-16(17)23-9-22-12-14(20-8-21-15(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13,16,24-26H,6-7H2,(H,19,20,21)/t11-,13-,16-,17-/m1/s1
InChIKeyBZMDUDKILYPTCU-MCPWVCTESA-N
MW391.82 g/mol
LogP0.62
Rot. Bonds5

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

(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 175676484) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID175676484
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@](O)(Cl)[C@@H]1O
InChIInChI=1S/C17H18ClN5O4/c18-17(26)13(25)11(7-24)27-16(17)23-9-22-12-14(20-8-21-15(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13,16,24-26H,6-7H2,(H,19,20,21)/t11-,13-,16-,17-/m1/s1
InChIKeyBZMDUDKILYPTCU-MCPWVCTESA-N
XLogP0.62
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46852790
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 102067546
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501
3-[6-(benzylamino)purin-9-yl]-1-methylcyclobutan-1-ol
CID 155962940
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol (CID 175676484) is (2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@](O)(Cl)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BZMDUDKILYPTCU-MCPWVCTESA-N. The full InChI is InChI=1S/C17H18ClN5O4/c18-17(26)13(25)11(7-24)27-16(17)23-9-22-12-14(20-8-21-15(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13,16,24-26H,6-7H2,(H,19,20,21)/t11-,13-,16-,17-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 391.82 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 175676484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).