(2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol

C12H15N5O3S — CID 15172878

IUPAC(2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol
SMILESC=C1[C@H](n2cnc3c(SC)nc(N)nc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C12H15N5O3S/c1-5-8(19)6(3-18)20-11(5)17-4-14-7-9(17)15-12(13)16-10(7)21-2/h4,6,8,11,18-19H,1,3H2,2H3,(H2,13,15,16)/t6-,8+,11-/m1/s1
InChIKeyUXAYQTWSHMMQBL-CDOJRTKCSA-N
MW309.35 g/mol
LogP-0.06
Rot. Bonds3

About (2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol

(2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol (PubChem CID 15172878) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol
PubChem CID15172878
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name(2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol
SMILESC=C1[C@H](n2cnc3c(SC)nc(N)nc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C12H15N5O3S/c1-5-8(19)6(3-18)20-11(5)17-4-14-7-9(17)15-12(13)16-10(7)21-2/h4,6,8,11,18-19H,1,3H2,2H3,(H2,13,15,16)/t6-,8+,11-/m1/s1
InChIKeyUXAYQTWSHMMQBL-CDOJRTKCSA-N
XLogP-0.06
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54319225
(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 56658823
[3-(2-amino-6-methylsulfanylpurin-9-yl)cyclobutyl]methanol
CID 150364719
(2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 11674273
(2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131878226
[4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 19822707
[(1S,4R)-4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 67797601
(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 127261544
(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 134165870
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol (CID 15172878) is (2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol is C=C1[C@H](n2cnc3c(SC)nc(N)nc32)O[C@H](CO)[C@H]1O.
What is the InChIKey of (2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol?
The InChIKey is UXAYQTWSHMMQBL-CDOJRTKCSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-5-8(19)6(3-18)20-11(5)17-4-14-7-9(17)15-12(13)16-10(7)21-2/h4,6,8,11,18-19H,1,3H2,2H3,(H2,13,15,16)/t6-,8+,11-/m1/s1.
What are the key properties of (2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol?
(2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol has a molecular weight of 309.35 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol is sourced from PubChem (CID 15172878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).