[(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate

C20H23N5O10 — CID 136830145

IUPAC[(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)Nc1nc2ncc([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nc2c(=O)[nH]1
InChIInChI=1S/C20H23N5O10/c1-8(26)22-20-24-18-15(19(31)25-20)23-13(6-21-18)16(34-11(4)29)17(35-12(5)30)14(33-10(3)28)7-32-9(2)27/h6,14,16-17H,7H2,1-5H3,(H2,21,22,24,25,26,31)/t14-,16-,17+/m1/s1
InChIKeyCQDHYDMGOJNAEF-OIISXLGYSA-N
MW493.43 g/mol
LogP-0.30
Rot. Bonds9

About [(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate

[(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate (PubChem CID 136830145) has the molecular formula C20H23N5O10 and a molecular weight of 493.43 g/mol. Its IUPAC name is [(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate
PubChem CID136830145
Molecular FormulaC20H23N5O10
Molecular Weight493.43 g/mol
Exact Mass493.14
IUPAC Name[(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)Nc1nc2ncc([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nc2c(=O)[nH]1
InChIInChI=1S/C20H23N5O10/c1-8(26)22-20-24-18-15(19(31)25-20)23-13(6-21-18)16(34-11(4)29)17(35-12(5)30)14(33-10(3)28)7-32-9(2)27/h6,14,16-17H,7H2,1-5H3,(H2,21,22,24,25,26,31)/t14-,16-,17+/m1/s1
InChIKeyCQDHYDMGOJNAEF-OIISXLGYSA-N
XLogP-0.30
TPSA205.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 5-0.30
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate?
The IUPAC name of [(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate (CID 136830145) is [(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate?
The canonical SMILES for [(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate is CC(=O)Nc1nc2ncc([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nc2c(=O)[nH]1.
What is the InChIKey of [(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate?
The InChIKey is CQDHYDMGOJNAEF-OIISXLGYSA-N. The full InChI is InChI=1S/C20H23N5O10/c1-8(26)22-20-24-18-15(19(31)25-20)23-13(6-21-18)16(34-11(4)29)17(35-12(5)30)14(33-10(3)28)7-32-9(2)27/h6,14,16-17H,7H2,1-5H3,(H2,21,22,24,25,26,31)/t14-,16-,17+/m1/s1.
What are the key properties of [(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate?
[(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate has a molecular weight of 493.43 g/mol, XLogP of -0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate is sourced from PubChem (CID 136830145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).