[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate

C16H16Cl2N4O7 — CID 130441389

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H16Cl2N4O7/c1-6(23)26-5-10-11(27-7(2)24)12(28-8(3)25)15(29-10)22-14-9(4-19-22)13(17)20-16(18)21-14/h4,10-12,15H,5H2,1-3H3/t10-,11-,12-,15-/m1/s1
InChIKeyBUSKDKZSRYRKQD-RTWAVKEYSA-N
MW447.23 g/mol
LogP1.46
Rot. Bonds5

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 130441389) has the molecular formula C16H16Cl2N4O7 and a molecular weight of 447.23 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID130441389
Molecular FormulaC16H16Cl2N4O7
Molecular Weight447.23 g/mol
Exact Mass446.04
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H16Cl2N4O7/c1-6(23)26-5-10-11(27-7(2)24)12(28-8(3)25)15(29-10)22-14-9(4-19-22)13(17)20-16(18)21-14/h4,10-12,15H,5H2,1-3H3/t10-,11-,12-,15-/m1/s1
InChIKeyBUSKDKZSRYRKQD-RTWAVKEYSA-N
XLogP1.46
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 130441389) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is BUSKDKZSRYRKQD-RTWAVKEYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O7/c1-6(23)26-5-10-11(27-7(2)24)12(28-8(3)25)15(29-10)22-14-9(4-19-22)13(17)20-16(18)21-14/h4,10-12,15H,5H2,1-3H3/t10-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 447.23 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 130441389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).