(3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol

C15H18ClF2N5O6 — CID 165429018

IUPAC(3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N[C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4F)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C15H18ClF2N5O6/c16-15-21-11(20-13-6(17)9(26)4(25)2-28-13)8-12(22-15)23(3-19-8)14-7(18)10(27)5(1-24)29-14/h3-7,9-10,13-14,24-27H,1-2H2,(H,20,21,22)/t4-,5-,6+,7+,9-,10-,13+,14-/m1/s1
InChIKeyCVGMTEFTBUZFCO-FBTYYZOESA-N
MW437.79 g/mol
LogP-1.10
Rot. Bonds4

About (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol

(3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol (PubChem CID 165429018) has the molecular formula C15H18ClF2N5O6 and a molecular weight of 437.79 g/mol. Its IUPAC name is (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol
PubChem CID165429018
Molecular FormulaC15H18ClF2N5O6
Molecular Weight437.79 g/mol
Exact Mass437.09
IUPAC Name(3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N[C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4F)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C15H18ClF2N5O6/c16-15-21-11(20-13-6(17)9(26)4(25)2-28-13)8-12(22-15)23(3-19-8)14-7(18)10(27)5(1-24)29-14/h3-7,9-10,13-14,24-27H,1-2H2,(H,20,21,22)/t4-,5-,6+,7+,9-,10-,13+,14-/m1/s1
InChIKeyCVGMTEFTBUZFCO-FBTYYZOESA-N
XLogP-1.10
TPSA155.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.79
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175232976
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
(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
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185
[[(2R,3R,4S,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206140
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155742715
(2R,3R,4S,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 137482466

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol?
The IUPAC name of (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol (CID 165429018) is (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol?
The canonical SMILES for (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4F)nc(Cl)nc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol?
The InChIKey is CVGMTEFTBUZFCO-FBTYYZOESA-N. The full InChI is InChI=1S/C15H18ClF2N5O6/c16-15-21-11(20-13-6(17)9(26)4(25)2-28-13)8-12(22-15)23(3-19-8)14-7(18)10(27)5(1-24)29-14/h3-7,9-10,13-14,24-27H,1-2H2,(H,20,21,22)/t4-,5-,6+,7+,9-,10-,13+,14-/m1/s1.
What are the key properties of (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol?
(3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol has a molecular weight of 437.79 g/mol, XLogP of -1.10, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol is sourced from PubChem (CID 165429018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).