[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate

C16H16N4O9 — CID 177270638

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)N=C3C(=O)N=CN=C32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H16N4O9/c1-6(21)26-4-9-11(27-7(2)22)12(28-8(3)23)15(29-9)20-13-10(19-16(20)25)14(24)18-5-17-13/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
InChIKeyUDYKUGDDWOZKGJ-SDBHATRESA-N
MW408.32 g/mol
LogP-1.02
Rot. Bonds5

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 177270638) has the molecular formula C16H16N4O9 and a molecular weight of 408.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID177270638
Molecular FormulaC16H16N4O9
Molecular Weight408.32 g/mol
Exact Mass408.09
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)N=C3C(=O)N=CN=C32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H16N4O9/c1-6(21)26-4-9-11(27-7(2)22)12(28-8(3)23)15(29-9)20-13-10(19-16(20)25)14(24)18-5-17-13/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
InChIKeyUDYKUGDDWOZKGJ-SDBHATRESA-N
XLogP-1.02
TPSA162.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(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
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-[[3-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-2,2-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]oxolan-2-yl]methyl acetate
CID 155525034
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 10600975

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate (CID 177270638) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N2C(=O)N=C3C(=O)N=CN=C32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is UDYKUGDDWOZKGJ-SDBHATRESA-N. The full InChI is InChI=1S/C16H16N4O9/c1-6(21)26-4-9-11(27-7(2)22)12(28-8(3)23)15(29-9)20-13-10(19-16(20)25)14(24)18-5-17-13/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 408.32 g/mol, XLogP of -1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6,8-dioxopurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 177270638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).