(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C13H19N5O4S — CID 57285560

IUPAC(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C13H19N5O4S/c1-2-3-23-13-17-7-10(14)15-5-16-11(7)18(13)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,15,16)/t6-,8?,9?,12-/m1/s1
InChIKeyKEBZWCVUAKHIJA-YEFCAQKCSA-N
MW341.39 g/mol
LogP-0.48
Rot. Bonds5

About (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57285560) has the molecular formula C13H19N5O4S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57285560
Molecular FormulaC13H19N5O4S
Molecular Weight341.39 g/mol
Exact Mass341.12
IUPAC Name(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C13H19N5O4S/c1-2-3-23-13-17-7-10(14)15-5-16-11(7)18(13)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,15,16)/t6-,8?,9?,12-/m1/s1
InChIKeyKEBZWCVUAKHIJA-YEFCAQKCSA-N
XLogP-0.48
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
CID 54366290
[[(2R,3S,4R,5R)-5-(6-amino-8-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90655750
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 46876224
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(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
(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40806748
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
[(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
trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 171378641

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 57285560) is (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KEBZWCVUAKHIJA-YEFCAQKCSA-N. The full InChI is InChI=1S/C13H19N5O4S/c1-2-3-23-13-17-7-10(14)15-5-16-11(7)18(13)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,15,16)/t6-,8?,9?,12-/m1/s1.
What are the key properties of (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 341.39 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57285560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).