(2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol

C18H21N7O4S — CID 20592049

IUPAC(2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CSc2ncccn2)O[C@H]1n1cnc2c(N[C@H]3CCOC3)ncnc21
InChIInChI=1S/C18H21N7O4S/c26-13-11(7-30-18-19-3-1-4-20-18)29-17(14(13)27)25-9-23-12-15(21-8-22-16(12)25)24-10-2-5-28-6-10/h1,3-4,8-11,13-14,17,26-27H,2,5-7H2,(H,21,22,24)/t10-,11+,13+,14+,17+/m0/s1
InChIKeyNFGONGUAEYZABN-YRGUDCOPSA-N
MW431.48 g/mol
LogP0.23
Rot. Bonds6

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

(2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 20592049) has the molecular formula C18H21N7O4S and a molecular weight of 431.48 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol
PubChem CID20592049
Molecular FormulaC18H21N7O4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Name(2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CSc2ncccn2)O[C@H]1n1cnc2c(N[C@H]3CCOC3)ncnc21
InChIInChI=1S/C18H21N7O4S/c26-13-11(7-30-18-19-3-1-4-20-18)29-17(14(13)27)25-9-23-12-15(21-8-22-16(12)25)24-10-2-5-28-6-10/h1,3-4,8-11,13-14,17,26-27H,2,5-7H2,(H,21,22,24)/t10-,11+,13+,14+,17+/m0/s1
InChIKeyNFGONGUAEYZABN-YRGUDCOPSA-N
XLogP0.23
TPSA140.33 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol (CID 20592049) is (2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CSc2ncccn2)O[C@H]1n1cnc2c(N[C@H]3CCOC3)ncnc21.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is NFGONGUAEYZABN-YRGUDCOPSA-N. The full InChI is InChI=1S/C18H21N7O4S/c26-13-11(7-30-18-19-3-1-4-20-18)29-17(14(13)27)25-9-23-12-15(21-8-22-16(12)25)24-10-2-5-28-6-10/h1,3-4,8-11,13-14,17,26-27H,2,5-7H2,(H,21,22,24)/t10-,11+,13+,14+,17+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 431.48 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 20592049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).