(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C18H20FN5O3 — CID 175233007

IUPAC(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1
InChIInChI=1S/C18H20FN5O3/c1-10-22-16(20-7-11-5-3-2-4-6-11)14-17(23-10)24(9-21-14)18-13(19)15(26)12(8-25)27-18/h2-6,9,12-13,15,18,25-26H,7-8H2,1H3,(H,20,22,23)/t12-,13+,15-,18-/m1/s1
InChIKeyDTPUYHJJVUIOQM-ZFHGCVPZSA-N
MW373.39 g/mol
LogP1.34
Rot. Bonds5

About (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 175233007) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID175233007
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1
InChIInChI=1S/C18H20FN5O3/c1-10-22-16(20-7-11-5-3-2-4-6-11)14-17(23-10)24(9-21-14)18-13(19)15(26)12(8-25)27-18/h2-6,9,12-13,15,18,25-26H,7-8H2,1H3,(H,20,22,23)/t12-,13+,15-,18-/m1/s1
InChIKeyDTPUYHJJVUIOQM-ZFHGCVPZSA-N
XLogP1.34
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90986939
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169
ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 11978420
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3R,4S,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 137482466
(2R,3R,4R,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10379075
(2S,3S,5R)-2-[4-(benzylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163666924
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 175233007) is (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Cc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1.
What is the InChIKey of (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is DTPUYHJJVUIOQM-ZFHGCVPZSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-10-22-16(20-7-11-5-3-2-4-6-11)14-17(23-10)24(9-21-14)18-13(19)15(26)12(8-25)27-18/h2-6,9,12-13,15,18,25-26H,7-8H2,1H3,(H,20,22,23)/t12-,13+,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 373.39 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 175233007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).