(1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol

C19H27N5O3S — CID 168894591

IUPAC(1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol
SMILESCCCCCCCSc1nc(N)c2ncn([C@H]3C(O)=C(O)[C@]4(CO)C[C@H]34)c2n1
InChIInChI=1S/C19H27N5O3S/c1-2-3-4-5-6-7-28-18-22-16(20)12-17(23-18)24(10-21-12)13-11-8-19(11,9-25)15(27)14(13)26/h10-11,13,25-27H,2-9H2,1H3,(H2,20,22,23)/t11-,13-,19+/m1/s1
InChIKeySYRNEFPWSPOQFY-MVBJNABHSA-N
MW405.52 g/mol
LogP3.35
Rot. Bonds9

About (1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol

(1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol (PubChem CID 168894591) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol.

Molecular Properties

Compound Name(1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol
PubChem CID168894591
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name(1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol
SMILESCCCCCCCSc1nc(N)c2ncn([C@H]3C(O)=C(O)[C@]4(CO)C[C@H]34)c2n1
InChIInChI=1S/C19H27N5O3S/c1-2-3-4-5-6-7-28-18-22-16(20)12-17(23-18)24(10-21-12)13-11-8-19(11,9-25)15(27)14(13)26/h10-11,13,25-27H,2-9H2,1H3,(H2,20,22,23)/t11-,13-,19+/m1/s1
InChIKeySYRNEFPWSPOQFY-MVBJNABHSA-N
XLogP3.35
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 46876144
(2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54392611
(2R,3R,4S,5R)-2-[2-dodecylsulfanyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102501687
(3R,4S,5R)-2-[6-amino-2-(2-phenylethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10201176
1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol
CID 68853711
(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70812240
(2R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
CID 168894612
(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 127261544
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol
CID 175623500
(1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol
CID 166106685
CID 90088690
CID 90088690

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol?
The IUPAC name of (1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol (CID 168894591) is (1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol.
What is the SMILES notation for (1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol?
The canonical SMILES for (1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol is CCCCCCCSc1nc(N)c2ncn([C@H]3C(O)=C(O)[C@]4(CO)C[C@H]34)c2n1.
What is the InChIKey of (1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol?
The InChIKey is SYRNEFPWSPOQFY-MVBJNABHSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-2-3-4-5-6-7-28-18-22-16(20)12-17(23-18)24(10-21-12)13-11-8-19(11,9-25)15(27)14(13)26/h10-11,13,25-27H,2-9H2,1H3,(H2,20,22,23)/t11-,13-,19+/m1/s1.
What are the key properties of (1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol?
(1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol has a molecular weight of 405.52 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol is sourced from PubChem (CID 168894591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).