[(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

C16H18N4O8 — CID 136795125

IUPAC[(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2[nH]nc3c(=O)[nH]cnc23)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H18N4O8/c1-6(21)25-4-9-13(26-7(2)22)15(27-8(3)23)14(28-9)11-10-12(20-19-11)16(24)18-5-17-10/h5,9,13-15H,4H2,1-3H3,(H,19,20)(H,17,18,24)/t9-,13+,14+,15+/m1/s1
InChIKeyPIVUHZDEQVNROV-GBALPHGKSA-N
MW394.34 g/mol
LogP-0.49
Rot. Bonds5

About [(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

[(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate (PubChem CID 136795125) has the molecular formula C16H18N4O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
PubChem CID136795125
Molecular FormulaC16H18N4O8
Molecular Weight394.34 g/mol
Exact Mass394.11
IUPAC Name[(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2[nH]nc3c(=O)[nH]cnc23)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H18N4O8/c1-6(21)25-4-9-13(26-7(2)22)15(27-8(3)23)14(28-9)11-10-12(20-19-11)16(24)18-5-17-10/h5,9,13-15H,4H2,1-3H3,(H,19,20)(H,17,18,24)/t9-,13+,14+,15+/m1/s1
InChIKeyPIVUHZDEQVNROV-GBALPHGKSA-N
XLogP-0.49
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate (CID 136795125) is [(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2[nH]nc3c(=O)[nH]cnc23)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
The InChIKey is PIVUHZDEQVNROV-GBALPHGKSA-N. The full InChI is InChI=1S/C16H18N4O8/c1-6(21)25-4-9-13(26-7(2)22)15(27-8(3)23)14(28-9)11-10-12(20-19-11)16(24)18-5-17-10/h5,9,13-15H,4H2,1-3H3,(H,19,20)(H,17,18,24)/t9-,13+,14+,15+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate has a molecular weight of 394.34 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 136795125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).