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

C18H21N7O4S — CID 46875613

IUPAC(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2ncccn2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
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?/m1/s1
InChIKeyNFGONGUAEYZABN-MQWPZHSDSA-N
MW431.48 g/mol
LogP0.23
Rot. Bonds6

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

(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 46875613) has the molecular formula C18H21N7O4S and a molecular weight of 431.48 g/mol. Its IUPAC name is (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol
PubChem CID46875613
Molecular FormulaC18H21N7O4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Name(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2ncccn2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
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?/m1/s1
InChIKeyNFGONGUAEYZABN-MQWPZHSDSA-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 (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol (CID 46875613) is (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol is O[C@@H]1[C@@H](CSc2ncccn2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is NFGONGUAEYZABN-MQWPZHSDSA-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?/m1/s1.
What are the key properties of (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol?
(3R,4S,5S)-2-[6-(oxolan-3-ylamino)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 (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyrimidin-2-ylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 46875613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).