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

C17H19N5O5 — CID 102067546

IUPAC(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](On2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N5O5/c23-7-11-13(24)14(25)17(26-11)27-22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17+/m1/s1
InChIKeyQLDXRFWNHUUXQG-GDLHICMESA-N
MW373.37 g/mol
LogP-0.69
Rot. Bonds6

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

(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 102067546) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID102067546
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](On2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N5O5/c23-7-11-13(24)14(25)17(26-11)27-22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17+/m1/s1
InChIKeyQLDXRFWNHUUXQG-GDLHICMESA-N
XLogP-0.69
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 22838525
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(2R,3R,4S,5R)-2-[8-(aminomethyl)-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86679048
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676484
(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
[(4R,6R,6aS)-4-[6-(benzylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane
CID 165027119
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol (CID 102067546) is (2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](On2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QLDXRFWNHUUXQG-GDLHICMESA-N. The full InChI is InChI=1S/C17H19N5O5/c23-7-11-13(24)14(25)17(26-11)27-22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 373.37 g/mol, XLogP of -0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 102067546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).