[1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate

C17H25N5O7 — CID 90959743

IUPAC[1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)C(OC(C)=O)N1CN([C@H]2CC(O)[C@@H](CO)O2)c2ncnc(N)c21
InChIInChI=1S/C17H25N5O7/c1-8(27-9(2)24)17(28-10(3)25)22-7-21(13-4-11(26)12(5-23)29-13)16-14(22)15(18)19-6-20-16/h6,8,11-13,17,23,26H,4-5,7H2,1-3H3,(H2,18,19,20)/t8?,11?,12-,13-,17?/m1/s1
InChIKeySKSZBIXONSDOIM-FRBWHCQBSA-N
MW411.42 g/mol
LogP-1.05
Rot. Bonds6

About [1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate

[1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate (PubChem CID 90959743) has the molecular formula C17H25N5O7 and a molecular weight of 411.42 g/mol. Its IUPAC name is [1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate
PubChem CID90959743
Molecular FormulaC17H25N5O7
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name[1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)C(OC(C)=O)N1CN([C@H]2CC(O)[C@@H](CO)O2)c2ncnc(N)c21
InChIInChI=1S/C17H25N5O7/c1-8(27-9(2)24)17(28-10(3)25)22-7-21(13-4-11(26)12(5-23)29-13)16-14(22)15(18)19-6-20-16/h6,8,11-13,17,23,26H,4-5,7H2,1-3H3,(H2,18,19,20)/t8?,11?,12-,13-,17?/m1/s1
InChIKeySKSZBIXONSDOIM-FRBWHCQBSA-N
XLogP-1.05
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate?
The IUPAC name of [1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate (CID 90959743) is [1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate.
What is the SMILES notation for [1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate?
The canonical SMILES for [1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate is CC(=O)OC(C)C(OC(C)=O)N1CN([C@H]2CC(O)[C@@H](CO)O2)c2ncnc(N)c21.
What is the InChIKey of [1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate?
The InChIKey is SKSZBIXONSDOIM-FRBWHCQBSA-N. The full InChI is InChI=1S/C17H25N5O7/c1-8(27-9(2)24)17(28-10(3)25)22-7-21(13-4-11(26)12(5-23)29-13)16-14(22)15(18)19-6-20-16/h6,8,11-13,17,23,26H,4-5,7H2,1-3H3,(H2,18,19,20)/t8?,11?,12-,13-,17?/m1/s1.
What are the key properties of [1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate?
[1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate has a molecular weight of 411.42 g/mol, XLogP of -1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-1-[6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]propan-2-yl] acetate is sourced from PubChem (CID 90959743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).