[(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'}

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

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Related Compounds

[(2S,3S)-2,3-diacetyloxy-3-(2-methoxy-3-methyl-4-oxopteridin-7-yl)propyl] acetate
CID 10549418
(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate
CID 134835456
(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
CID 14887016
[(2R,3R,4R)-4-(2-acetamido-4-oxo-3H-pteridin-6-yl)-2,3,4-triacetyloxybutyl] acetate
CID 136830145
4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid
CID 91445924
[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate
CID 600107
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(1H-1,2,4-triazol-5-yl)pentyl] acetate
CID 11407737
6-methoxy-5-methyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-one
CID 154369833
[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate
CID 27059695
methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate
CID 11189535
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)pentyl] acetate
CID 16750708

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).