(2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol

C16H23N5O4S — CID 68936813

IUPAC(2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23N5O4S/c1-26-6-9-11(22)12(23)15(25-9)21-7-18-10-13(17)19-16(20-14(10)21)24-5-8-3-2-4-8/h7-9,11-12,15,22-23H,2-6H2,1H3,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1
InChIKeyHRFFMQYLQVIISE-SDBHATRESA-N
MW381.46 g/mol
LogP0.57
Rot. Bonds6

About (2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 68936813) has the molecular formula C16H23N5O4S and a molecular weight of 381.46 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
PubChem CID68936813
Molecular FormulaC16H23N5O4S
Molecular Weight381.46 g/mol
Exact Mass381.15
IUPAC Name(2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23N5O4S/c1-26-6-9-11(22)12(23)15(25-9)21-7-18-10-13(17)19-16(20-14(10)21)24-5-8-3-2-4-8/h7-9,11-12,15,22-23H,2-6H2,1H3,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1
InChIKeyHRFFMQYLQVIISE-SDBHATRESA-N
XLogP0.57
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842857
(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874471
(2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 71009184
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 90321702
(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91141880
(2R,3R,4S,5R)-2-(6-amino-2-propoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bicyclo[2.2.1]heptane
CID 121486738
2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 22016781
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69415341
(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
CID 56670160

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol (CID 68936813) is (2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol is CSC[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CCC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is HRFFMQYLQVIISE-SDBHATRESA-N. The full InChI is InChI=1S/C16H23N5O4S/c1-26-6-9-11(22)12(23)15(25-9)21-7-18-10-13(17)19-16(20-14(10)21)24-5-8-3-2-4-8/h7-9,11-12,15,22-23H,2-6H2,1H3,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 381.46 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 68936813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).