(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol

C11H12FN5O2 — CID 67798034

IUPAC(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
SMILESCNc1ncnc2c1ncn2C1C(F)=C[C@H](O)[C@H]1O
InChIInChI=1S/C11H12FN5O2/c1-13-10-7-11(15-3-14-10)17(4-16-7)8-5(12)2-6(18)9(8)19/h2-4,6,8-9,18-19H,1H3,(H,13,14,15)/t6-,8?,9+/m0/s1
InChIKeyOFSAYUZKCPRFHL-WGQGIHMKSA-N
MW265.25 g/mol
LogP-0.00
Rot. Bonds2

About (1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol

(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol (PubChem CID 67798034) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is (1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
PubChem CID67798034
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
SMILESCNc1ncnc2c1ncn2C1C(F)=C[C@H](O)[C@H]1O
InChIInChI=1S/C11H12FN5O2/c1-13-10-7-11(15-3-14-10)17(4-16-7)8-5(12)2-6(18)9(8)19/h2-4,6,8-9,18-19H,1H3,(H,13,14,15)/t6-,8?,9+/m0/s1
InChIKeyOFSAYUZKCPRFHL-WGQGIHMKSA-N
XLogP-0.00
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
CID 67795855
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
(2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide
CID 126726692
(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 24885223
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(2R,3S,5R)-5-deuterio-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 171484455
(2R,3S,5S)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxan-3-ol
CID 10612692
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111
[(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol
CID 59949014

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol (CID 67798034) is (1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol is CNc1ncnc2c1ncn2C1C(F)=C[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol?
The InChIKey is OFSAYUZKCPRFHL-WGQGIHMKSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-13-10-7-11(15-3-14-10)17(4-16-7)8-5(12)2-6(18)9(8)19/h2-4,6,8-9,18-19H,1H3,(H,13,14,15)/t6-,8?,9+/m0/s1.
What are the key properties of (1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol?
(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol has a molecular weight of 265.25 g/mol, XLogP of -0.00, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 67798034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).