[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate

C20H25N5O9 — CID 71207127

IUPAC[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate
SMILESCC(=O)Nc1ncnc2c1ncn2[C@H]1CC(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)O1
InChIInChI=1S/C20H25N5O9/c1-9(27)24-19-16-20(22-7-21-19)25(8-23-16)15-5-13(31-10(2)28)17(32-11(3)29)18(33-12(4)30)14(6-26)34-15/h7-8,13-15,17-18,26H,5-6H2,1-4H3,(H,21,22,24,27)/t13?,14-,15-,17+,18-/m1/s1
InChIKeyXLDHBJWMULGQIG-FFDCSCEMSA-N
MW479.45 g/mol
LogP-0.14
Rot. Bonds6

About [(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate

[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate (PubChem CID 71207127) has the molecular formula C20H25N5O9 and a molecular weight of 479.45 g/mol. Its IUPAC name is [(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate
PubChem CID71207127
Molecular FormulaC20H25N5O9
Molecular Weight479.45 g/mol
Exact Mass479.17
IUPAC Name[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate
SMILESCC(=O)Nc1ncnc2c1ncn2[C@H]1CC(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)O1
InChIInChI=1S/C20H25N5O9/c1-9(27)24-19-16-20(22-7-21-19)25(8-23-16)15-5-13(31-10(2)28)17(32-11(3)29)18(33-12(4)30)14(6-26)34-15/h7-8,13-15,17-18,26H,5-6H2,1-4H3,(H,21,22,24,27)/t13?,14-,15-,17+,18-/m1/s1
InChIKeyXLDHBJWMULGQIG-FFDCSCEMSA-N
XLogP-0.14
TPSA181.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
[5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate
CID 58827434
[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 53244322
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate?
The IUPAC name of [(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate (CID 71207127) is [(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate.
What is the SMILES notation for [(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate?
The canonical SMILES for [(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate is CC(=O)Nc1ncnc2c1ncn2[C@H]1CC(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)O1.
What is the InChIKey of [(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate?
The InChIKey is XLDHBJWMULGQIG-FFDCSCEMSA-N. The full InChI is InChI=1S/C20H25N5O9/c1-9(27)24-19-16-20(22-7-21-19)25(8-23-16)15-5-13(31-10(2)28)17(32-11(3)29)18(33-12(4)30)14(6-26)34-15/h7-8,13-15,17-18,26H,5-6H2,1-4H3,(H,21,22,24,27)/t13?,14-,15-,17+,18-/m1/s1.
What are the key properties of [(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate?
[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate has a molecular weight of 479.45 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate is sourced from PubChem (CID 71207127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).