(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol

C19H23N5O3S — CID 10573122

IUPAC(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol
SMILESCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23N5O3S/c1-2-28-9-13-15(25)16(26)19(27-13)24-11-23-14-17(21-10-22-18(14)24)20-8-12-6-4-3-5-7-12/h3-7,10-11,13,15-16,19,25-26H,2,8-9H2,1H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKeyAODTZNBIOJWFHW-NVQRDWNXSA-N
MW401.49 g/mol
LogP1.81
Rot. Bonds7

About (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 10573122) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol
PubChem CID10573122
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol
SMILESCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23N5O3S/c1-2-28-9-13-15(25)16(26)19(27-13)24-11-23-14-17(21-10-22-18(14)24)20-8-12-6-4-3-5-7-12/h3-7,10-11,13,15-16,19,25-26H,2,8-9H2,1H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKeyAODTZNBIOJWFHW-NVQRDWNXSA-N
XLogP1.81
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol (CID 10573122) is (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol is CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is AODTZNBIOJWFHW-NVQRDWNXSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-2-28-9-13-15(25)16(26)19(27-13)24-11-23-14-17(21-10-22-18(14)24)20-8-12-6-4-3-5-7-12/h3-7,10-11,13,15-16,19,25-26H,2,8-9H2,1H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 401.49 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 10573122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).