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

C18H20N4O4 — CID 11428246

IUPAC(2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cn(Cc3ccccc3)c12
InChIInChI=1S/C18H20N4O4/c19-18-14-13(20-9-21-18)11(17-16(25)15(24)12(8-23)26-17)7-22(14)6-10-4-2-1-3-5-10/h1-5,7,9,12,15-17,23-25H,6,8H2,(H2,19,20,21)/t12-,15-,16-,17+/m1/s1
InChIKeyFDEGTAIWVCGWRW-YYQUZTFQSA-N
MW356.38 g/mol
LogP0.22
Rot. Bonds4

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

(2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11428246) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11428246
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cn(Cc3ccccc3)c12
InChIInChI=1S/C18H20N4O4/c19-18-14-13(20-9-21-18)11(17-16(25)15(24)12(8-23)26-17)7-22(14)6-10-4-2-1-3-5-10/h1-5,7,9,12,15-17,23-25H,6,8H2,(H2,19,20,21)/t12-,15-,16-,17+/m1/s1
InChIKeyFDEGTAIWVCGWRW-YYQUZTFQSA-N
XLogP0.22
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

2-(4-aminofuro[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14886755
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11326994
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
1-[(1-benzyltriazol-4-yl)methyl]-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123640794
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10264872
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713
(2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59380800
7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 11814401
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
5-(6-amino-8-phenylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 74961463

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 11428246) is (2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cn(Cc3ccccc3)c12.
What is the InChIKey of (2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FDEGTAIWVCGWRW-YYQUZTFQSA-N. The full InChI is InChI=1S/C18H20N4O4/c19-18-14-13(20-9-21-18)11(17-16(25)15(24)12(8-23)26-17)7-22(14)6-10-4-2-1-3-5-10/h1-5,7,9,12,15-17,23-25H,6,8H2,(H2,19,20,21)/t12-,15-,16-,17+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 356.38 g/mol, XLogP of 0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11428246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).