[3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate

C17H19N3O8 — CID 135527153

IUPAC[3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccc3c(=O)[nH]cnc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H19N3O8/c1-8(21)25-6-12-13(26-9(2)22)14(27-10(3)23)17(28-12)20-5-4-11-15(20)18-7-19-16(11)24/h4-5,7,12-14,17H,6H2,1-3H3,(H,18,19,24)
InChIKeyZKUJHWPESMWIFH-UHFFFAOYSA-N
MW393.35 g/mol
LogP0.05
Rot. Bonds5

About [3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate (PubChem CID 135527153) has the molecular formula C17H19N3O8 and a molecular weight of 393.35 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate
PubChem CID135527153
Molecular FormulaC17H19N3O8
Molecular Weight393.35 g/mol
Exact Mass393.12
IUPAC Name[3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccc3c(=O)[nH]cnc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H19N3O8/c1-8(21)25-6-12-13(26-9(2)22)14(27-10(3)23)17(28-12)20-5-4-11-15(20)18-7-19-16(11)24/h4-5,7,12-14,17H,6H2,1-3H3,(H,18,19,24)
InChIKeyZKUJHWPESMWIFH-UHFFFAOYSA-N
XLogP0.05
TPSA138.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3R,4R,5R)-5-(2-acetamido-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 135713046
[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
CID 136683516
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135462433
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 54004809
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 134928391
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate (CID 135527153) is [3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2ccc3c(=O)[nH]cnc32)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate?
The InChIKey is ZKUJHWPESMWIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O8/c1-8(21)25-6-12-13(26-9(2)22)14(27-10(3)23)17(28-12)20-5-4-11-15(20)18-7-19-16(11)24/h4-5,7,12-14,17H,6H2,1-3H3,(H,18,19,24).
What are the key properties of [3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate?
[3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate has a molecular weight of 393.35 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135527153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).