[(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate

C22H19FN6O7 — CID 134229799

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CN2C(=O)c3ccccc3C2=O)O[C@H]1n1cnc2c(N)nc(F)nc21
InChIInChI=1S/C22H19FN6O7/c1-9(30)34-15-13(7-28-19(32)11-5-3-4-6-12(11)20(28)33)36-21(16(15)35-10(2)31)29-8-25-14-17(24)26-22(23)27-18(14)29/h3-6,8,13,15-16,21H,7H2,1-2H3,(H2,24,26,27)/t13-,15-,16-,21-/m1/s1
InChIKeyLPLUOXBBKHWGSJ-GJDPQZJCSA-N
MW498.43 g/mol
LogP0.60
Rot. Bonds5

About [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate (PubChem CID 134229799) has the molecular formula C22H19FN6O7 and a molecular weight of 498.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate
PubChem CID134229799
Molecular FormulaC22H19FN6O7
Molecular Weight498.43 g/mol
Exact Mass498.13
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CN2C(=O)c3ccccc3C2=O)O[C@H]1n1cnc2c(N)nc(F)nc21
InChIInChI=1S/C22H19FN6O7/c1-9(30)34-15-13(7-28-19(32)11-5-3-4-6-12(11)20(28)33)36-21(16(15)35-10(2)31)29-8-25-14-17(24)26-22(23)27-18(14)29/h3-6,8,13,15-16,21H,7H2,1-2H3,(H2,24,26,27)/t13-,15-,16-,21-/m1/s1
InChIKeyLPLUOXBBKHWGSJ-GJDPQZJCSA-N
XLogP0.60
TPSA168.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate (CID 134229799) is [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CN2C(=O)c3ccccc3C2=O)O[C@H]1n1cnc2c(N)nc(F)nc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate?
The InChIKey is LPLUOXBBKHWGSJ-GJDPQZJCSA-N. The full InChI is InChI=1S/C22H19FN6O7/c1-9(30)34-15-13(7-28-19(32)11-5-3-4-6-12(11)20(28)33)36-21(16(15)35-10(2)31)29-8-25-14-17(24)26-22(23)27-18(14)29/h3-6,8,13,15-16,21H,7H2,1-2H3,(H2,24,26,27)/t13-,15-,16-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate has a molecular weight of 498.43 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-amino-2-fluoropurin-9-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-3-yl] acetate is sourced from PubChem (CID 134229799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).