ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

C20H21N5O7 — CID 142636813

IUPACethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21N5O7/c1-2-31-19(30)20(15(28)14(27)12(8-26)32-20)25-10-23-13-16(21-9-22-17(13)25)24-18(29)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,26-28H,2,8H2,1H3,(H,21,22,24,29)/t12-,14-,15-,20+/m1/s1
InChIKeyPVXZQWYGHGYLRV-IEUIXRIBSA-N
MW443.42 g/mol
LogP-0.59
Rot. Bonds6

About ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (PubChem CID 142636813) has the molecular formula C20H21N5O7 and a molecular weight of 443.42 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
PubChem CID142636813
Molecular FormulaC20H21N5O7
Molecular Weight443.42 g/mol
Exact Mass443.14
IUPAC Nameethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21N5O7/c1-2-31-19(30)20(15(28)14(27)12(8-26)32-20)25-10-23-13-16(21-9-22-17(13)25)24-18(29)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,26-28H,2,8H2,1H3,(H,21,22,24,29)/t12-,14-,15-,20+/m1/s1
InChIKeyPVXZQWYGHGYLRV-IEUIXRIBSA-N
XLogP-0.59
TPSA168.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate with MolForge

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Related Compounds

N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 163214002
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 127260547
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (CID 142636813) is ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is CCOC(=O)[C@@]1(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The InChIKey is PVXZQWYGHGYLRV-IEUIXRIBSA-N. The full InChI is InChI=1S/C20H21N5O7/c1-2-31-19(30)20(15(28)14(27)12(8-26)32-20)25-10-23-13-16(21-9-22-17(13)25)24-18(29)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,26-28H,2,8H2,1H3,(H,21,22,24,29)/t12-,14-,15-,20+/m1/s1.
What are the key properties of ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate has a molecular weight of 443.42 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 142636813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).