(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

C20H25N5O4S — CID 154166899

IUPAC(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1c(Sc2ccc(C(C)C)cc2)nc2c(N)ncnc21
InChIInChI=1S/C20H25N5O4S/c1-10(2)11-4-6-12(7-5-11)30-20-24-14-17(21)22-9-23-18(14)25(20)19-16(28-3)15(27)13(8-26)29-19/h4-7,9-10,13,15-16,19,26-27H,8H2,1-3H3,(H2,21,22,23)/t13-,15-,16-,19-/m1/s1
InChIKeyWNVXEBMGQJXQKQ-NVQRDWNXSA-N
MW431.52 g/mol
LogP1.95
Rot. Bonds6

About (2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol (PubChem CID 154166899) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
PubChem CID154166899
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1c(Sc2ccc(C(C)C)cc2)nc2c(N)ncnc21
InChIInChI=1S/C20H25N5O4S/c1-10(2)11-4-6-12(7-5-11)30-20-24-14-17(21)22-9-23-18(14)25(20)19-16(28-3)15(27)13(8-26)29-19/h4-7,9-10,13,15-16,19,26-27H,8H2,1-3H3,(H2,21,22,23)/t13-,15-,16-,19-/m1/s1
InChIKeyWNVXEBMGQJXQKQ-NVQRDWNXSA-N
XLogP1.95
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 57272137
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807
9-[(4aR,7R,7aR)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanylpurin-6-amine
CID 166639980
(2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57032413
(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70037418
(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57131100
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,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
[(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 175087407
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol (CID 154166899) is (2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1c(Sc2ccc(C(C)C)cc2)nc2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The InChIKey is WNVXEBMGQJXQKQ-NVQRDWNXSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-10(2)11-4-6-12(7-5-11)30-20-24-14-17(21)22-9-23-18(14)25(20)19-16(28-3)15(27)13(8-26)29-19/h4-7,9-10,13,15-16,19,26-27H,8H2,1-3H3,(H2,21,22,23)/t13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol has a molecular weight of 431.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol is sourced from PubChem (CID 154166899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).