[3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol

C27H35ClN4O11 — CID 159864647

IUPAC[3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol
SMILESCC(=O)OCC1OC(Cc2cc(Cl)ncn2)C(OC(C)=O)C1OC(C)=O.Cc1cc(CC2OC(CO)C(O)C2O)ncn1
InChIInChI=1S/C16H19ClN2O7.C11H16N2O4/c1-8(20)23-6-13-16(25-10(3)22)15(24-9(2)21)12(26-13)4-11-5-14(17)19-7-18-11;1-6-2-7(13-5-12-6)3-8-10(15)11(16)9(4-14)17-8/h5,7,12-13,15-16H,4,6H2,1-3H3;2,5,8-11,14-16H,3-4H2,1H3
InChIKeyNROSEYUKKPBDCL-UHFFFAOYSA-N
MW627.05 g/mol
LogP-0.32
Rot. Bonds9

About [3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol

[3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol (PubChem CID 159864647) has the molecular formula C27H35ClN4O11 and a molecular weight of 627.05 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol
PubChem CID159864647
Molecular FormulaC27H35ClN4O11
Molecular Weight627.05 g/mol
Exact Mass626.20
IUPAC Name[3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol
SMILESCC(=O)OCC1OC(Cc2cc(Cl)ncn2)C(OC(C)=O)C1OC(C)=O.Cc1cc(CC2OC(CO)C(O)C2O)ncn1
InChIInChI=1S/C16H19ClN2O7.C11H16N2O4/c1-8(20)23-6-13-16(25-10(3)22)15(24-9(2)21)12(26-13)4-11-5-14(17)19-7-18-11;1-6-2-7(13-5-12-6)3-8-10(15)11(16)9(4-14)17-8/h5,7,12-13,15-16H,4,6H2,1-3H3;2,5,8-11,14-16H,3-4H2,1H3
InChIKeyNROSEYUKKPBDCL-UHFFFAOYSA-N
XLogP-0.32
TPSA209.61 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.05
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate
CID 53473353
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 86736895
[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
CID 118074537
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(6-amino-5-cyano-4-phenyl-2-pyridinyl)methyl]oxan-2-yl]methyl acetate
CID 56837473
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(2R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 160820498
(3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 157444570
[(3R,6R)-3,4,5-triacetyloxy-6-(3-chloropropyl)oxan-2-yl]methyl acetate
CID 88974086
[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 90842487

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol?
The IUPAC name of [3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol (CID 159864647) is [3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol.
What is the SMILES notation for [3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol?
The canonical SMILES for [3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol is CC(=O)OCC1OC(Cc2cc(Cl)ncn2)C(OC(C)=O)C1OC(C)=O.Cc1cc(CC2OC(CO)C(O)C2O)ncn1.
What is the InChIKey of [3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol?
The InChIKey is NROSEYUKKPBDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O7.C11H16N2O4/c1-8(20)23-6-13-16(25-10(3)22)15(24-9(2)21)12(26-13)4-11-5-14(17)19-7-18-11;1-6-2-7(13-5-12-6)3-8-10(15)11(16)9(4-14)17-8/h5,7,12-13,15-16H,4,6H2,1-3H3;2,5,8-11,14-16H,3-4H2,1H3.
What are the key properties of [3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol?
[3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol has a molecular weight of 627.05 g/mol, XLogP of -0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-[(6-chloropyrimidin-4-yl)methyl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[(6-methylpyrimidin-4-yl)methyl]oxolane-3,4-diol is sourced from PubChem (CID 159864647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).