7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one

C21H21N5O5S — CID 15126744

IUPAC7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one
SMILESO=c1cc(CSCc2ccccc2)n2cnc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C21H21N5O5S/c27-7-14-17(29)18(30)21(31-14)26-10-22-16-19(26)23-11-25-13(6-15(28)24-20(16)25)9-32-8-12-4-2-1-3-5-12/h1-6,10-11,14,17-18,21,27,29-30H,7-9H2/t14-,17-,18-,21-/m1/s1
InChIKeyKAGNNGDSWPIWGI-HAXDFEGKSA-N
MW455.50 g/mol
LogP0.48
Rot. Bonds6

About 7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one

7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one (PubChem CID 15126744) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one.

Molecular Properties

Compound Name7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one
PubChem CID15126744
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one
SMILESO=c1cc(CSCc2ccccc2)n2cnc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C21H21N5O5S/c27-7-14-17(29)18(30)21(31-14)26-10-22-16-19(26)23-11-25-13(6-15(28)24-20(16)25)9-32-8-12-4-2-1-3-5-12/h1-6,10-11,14,17-18,21,27,29-30H,7-9H2/t14-,17-,18-,21-/m1/s1
InChIKeyKAGNNGDSWPIWGI-HAXDFEGKSA-N
XLogP0.48
TPSA135.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(2R,3R,4S,5R)-2-[6-[(3-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44591190
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one
CID 102315813
(2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 171356754
(3R,4S,5R)-2-[6-amino-2-(2-phenylethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10201176
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury
CID 5257418
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-(2,6-diphenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11058553
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491

Frequently Asked Questions

What is the IUPAC name of 7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one?
The IUPAC name of 7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one (CID 15126744) is 7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one.
What is the SMILES notation for 7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one?
The canonical SMILES for 7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one is O=c1cc(CSCc2ccccc2)n2cnc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one?
The InChIKey is KAGNNGDSWPIWGI-HAXDFEGKSA-N. The full InChI is InChI=1S/C21H21N5O5S/c27-7-14-17(29)18(30)21(31-14)26-10-22-16-19(26)23-11-25-13(6-15(28)24-20(16)25)9-32-8-12-4-2-1-3-5-12/h1-6,10-11,14,17-18,21,27,29-30H,7-9H2/t14-,17-,18-,21-/m1/s1.
What are the key properties of 7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one?
7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one has a molecular weight of 455.50 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one is sourced from PubChem (CID 15126744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).