(2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C15H21N5O4S — CID 126630351

IUPAC(2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=C1Sc2c(N3CCCC3)nc(N)nc2N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N5O4S/c1-7-20(14-10(23)9(22)8(6-21)24-14)13-11(25-7)12(17-15(16)18-13)19-4-2-3-5-19/h8-10,14,21-23H,1-6H2,(H2,16,17,18)/t8-,9-,10-,14-/m1/s1
InChIKeyMRGJINOWJVGSBU-NZHONMPCSA-N
MW367.43 g/mol
LogP-0.52
Rot. Bonds3

About (2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 126630351) has the molecular formula C15H21N5O4S and a molecular weight of 367.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID126630351
Molecular FormulaC15H21N5O4S
Molecular Weight367.43 g/mol
Exact Mass367.13
IUPAC Name(2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=C1Sc2c(N3CCCC3)nc(N)nc2N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N5O4S/c1-7-20(14-10(23)9(22)8(6-21)24-14)13-11(25-7)12(17-15(16)18-13)19-4-2-3-5-19/h8-10,14,21-23H,1-6H2,(H2,16,17,18)/t8-,9-,10-,14-/m1/s1
InChIKeyMRGJINOWJVGSBU-NZHONMPCSA-N
XLogP-0.52
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 10215716
[(2R,3S,4R,5R)-5-(5,7-diamino-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 126630340
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
[(2R,3S,4R,5R)-5-[5-amino-7-(cyclopentylamino)-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-5-[5-amino-7-(cyclopropylamino)-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;(2R,3R,4S,5R)-2-[5-amino-7-(cyclopropylamino)-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate;[(2R,3S,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-ethyl-3-methylbutanoate;[(2R,3S,4R,5R)-5-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-imino-2-methylidene-7H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 167599876
4,6-diamino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 176652801
(2R,3S,4S,5S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40527691
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 163956962
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
2-amino-8-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 92529200
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidine-2,5-dione
CID 175151629

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 126630351) is (2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is C=C1Sc2c(N3CCCC3)nc(N)nc2N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MRGJINOWJVGSBU-NZHONMPCSA-N. The full InChI is InChI=1S/C15H21N5O4S/c1-7-20(14-10(23)9(22)8(6-21)24-14)13-11(25-7)12(17-15(16)18-13)19-4-2-3-5-19/h8-10,14,21-23H,1-6H2,(H2,16,17,18)/t8-,9-,10-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 367.43 g/mol, XLogP of -0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 126630351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).