(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol

C12H13N5O2 — CID 512658

IUPAC(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol
SMILESC=CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h2-5,7,9-10,18-19H,1H2,(H2,13,14,15)/t7-,9-,10+/m1/s1
InChIKeyYKUNBPPXCQOZQI-QNSHHTMESA-N
MW259.27 g/mol
LogP-0.20
Rot. Bonds2

About (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol

(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol (PubChem CID 512658) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol
PubChem CID512658
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol
SMILESC=CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h2-5,7,9-10,18-19H,1H2,(H2,13,14,15)/t7-,9-,10+/m1/s1
InChIKeyYKUNBPPXCQOZQI-QNSHHTMESA-N
XLogP-0.20
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 59963007
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-ethenyloxolane-3,4-diol
CID 10400520
(4R,5S)-4-(6-aminopurin-9-yl)-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
CID 73352895
CID 135030783
CID 135030783
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
(2R,3S,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)oxolane-3,4-diol
CID 14803094
2-(6-aminopurin-9-yl)-5-(fluoromethylidene)oxolane-3,4-diol
CID 54101612
2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate
CID 10475726
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol
CID 87441289
5-(6-aminopurin-9-yl)-4-fluoro-3-(1-hydroxyethyl)cyclopent-3-ene-1,2-diol
CID 67797697
(2R,3R,4R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 12800105
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol (CID 512658) is (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol is C=CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol?
The InChIKey is YKUNBPPXCQOZQI-QNSHHTMESA-N. The full InChI is InChI=1S/C12H13N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h2-5,7,9-10,18-19H,1H2,(H2,13,14,15)/t7-,9-,10+/m1/s1.
What are the key properties of (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol?
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol has a molecular weight of 259.27 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-ethenylcyclopent-3-ene-1,2-diol is sourced from PubChem (CID 512658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).