[(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate

C17H20N4O8 — CID 10645120

IUPAC[(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate
SMILESCOc1nc2nc([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cnc2c(=O)n1C
InChIInChI=1S/C17H20N4O8/c1-8(22)27-7-12(28-9(2)23)14(29-10(3)24)11-6-18-13-15(19-11)20-17(26-5)21(4)16(13)25/h6,12,14H,7H2,1-5H3/t12-,14-/m1/s1
InChIKeyMRKOTWXHGUZPDK-TZMCWYRMSA-N
MW408.37 g/mol
LogP-0.17
Rot. Bonds7

About [(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate

[(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate (PubChem CID 10645120) has the molecular formula C17H20N4O8 and a molecular weight of 408.37 g/mol. Its IUPAC name is [(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate
PubChem CID10645120
Molecular FormulaC17H20N4O8
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name[(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate
SMILESCOc1nc2nc([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cnc2c(=O)n1C
InChIInChI=1S/C17H20N4O8/c1-8(22)27-7-12(28-9(2)23)14(29-10(3)24)11-6-18-13-15(19-11)20-17(26-5)21(4)16(13)25/h6,12,14H,7H2,1-5H3/t12-,14-/m1/s1
InChIKeyMRKOTWXHGUZPDK-TZMCWYRMSA-N
XLogP-0.17
TPSA148.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate?
The IUPAC name of [(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate (CID 10645120) is [(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate.
What is the SMILES notation for [(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate?
The canonical SMILES for [(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate is COc1nc2nc([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cnc2c(=O)n1C.
What is the InChIKey of [(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate?
The InChIKey is MRKOTWXHGUZPDK-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H20N4O8/c1-8(22)27-7-12(28-9(2)23)14(29-10(3)24)11-6-18-13-15(19-11)20-17(26-5)21(4)16(13)25/h6,12,14H,7H2,1-5H3/t12-,14-/m1/s1.
What are the key properties of [(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate?
[(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate has a molecular weight of 408.37 g/mol, XLogP of -0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate is sourced from PubChem (CID 10645120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).