[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate

C19H22N4O10 — CID 124772930

About [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate (PubChem CID 124772930) has the molecular formula C19H22N4O10 and a molecular weight of 466.40 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate
• PubChem CID: 124772930
• Molecular Formula: C19H22N4O10
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.13
• IUPAC Name: [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](n2cnc3[nH]ncc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H22N4O10/c1-8(24)29-6-13-14(30-9(2)25)15(31-10(3)26)16(32-11(4)27)19(33-13)23-7-20-17-12(18(23)28)5-21-22-17/h5,7,13-16,19H,6H2,1-4H3,(H,21,22)/t13-,14-,15-,16+,19-/m0/s1
• InChIKey: NXLUSDAHBPGUAA-ZAHIEGGZSA-N
• XLogP: -0.62
• TPSA: 178.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.40
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate (CID 124772930) is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](n2cnc3[nH]ncc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate?

The InChIKey is NXLUSDAHBPGUAA-ZAHIEGGZSA-N. The full InChI is InChI=1S/C19H22N4O10/c1-8(24)29-6-13-14(30-9(2)25)15(31-10(3)26)16(32-11(4)27)19(33-13)23-7-20-17-12(18(23)28)5-21-22-17/h5,7,13-16,19H,6H2,1-4H3,(H,21,22)/t13-,14-,15-,16+,19-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate?

[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate has a molecular weight of 466.40 g/mol, XLogP of -0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 124772930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).