3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid

C13H17N5O6S — CID 54366290

IUPAC3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
SMILESNc1ncnc2c1nc(SCCC(=O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17N5O6S/c14-10-7-11(16-4-15-10)18(13(17-7)25-2-1-6(20)21)12-9(23)8(22)5(3-19)24-12/h4-5,8-9,12,19,22-23H,1-3H2,(H,20,21)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
InChIKeyUQADZBSCNRWCBX-JJNLEZRASA-N
MW371.38 g/mol
LogP-1.41
Rot. Bonds6

About 3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid

3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid (PubChem CID 54366290) has the molecular formula C13H17N5O6S and a molecular weight of 371.38 g/mol. Its IUPAC name is 3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
PubChem CID54366290
Molecular FormulaC13H17N5O6S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
SMILESNc1ncnc2c1nc(SCCC(=O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17N5O6S/c14-10-7-11(16-4-15-10)18(13(17-7)25-2-1-6(20)21)12-9(23)8(22)5(3-19)24-12/h4-5,8-9,12,19,22-23H,1-3H2,(H,20,21)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
InChIKeyUQADZBSCNRWCBX-JJNLEZRASA-N
XLogP-1.41
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.38
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3S,4S,5S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40527691
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate
CID 67780633
disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 46876224
(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40806748
[(2R,3S,4R,5R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 73355991
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875021
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid (CID 54366290) is 3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid is Nc1ncnc2c1nc(SCCC(=O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid?
The InChIKey is UQADZBSCNRWCBX-JJNLEZRASA-N. The full InChI is InChI=1S/C13H17N5O6S/c14-10-7-11(16-4-15-10)18(13(17-7)25-2-1-6(20)21)12-9(23)8(22)5(3-19)24-12/h4-5,8-9,12,19,22-23H,1-3H2,(H,20,21)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1.
What are the key properties of 3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid?
3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid has a molecular weight of 371.38 g/mol, XLogP of -1.41, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid is sourced from PubChem (CID 54366290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).