[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate

C29H31N3O7 — CID 44518709

IUPAC[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2cnc(N(Cc3ccccc3)Cc3ccccc3)nc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H31N3O7/c1-19(33)36-18-25-27(37-20(2)34)28(38-21(3)35)26(39-25)24-14-30-29(31-15-24)32(16-22-10-6-4-7-11-22)17-23-12-8-5-9-13-23/h4-15,25-28H,16-18H2,1-3H3/t25-,26+,27-,28+/m1/s1
InChIKeyYLWJJOBTRXLROB-GCFVYEKYSA-N
MW533.58 g/mol
LogP3.55
Rot. Bonds10

About [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate (PubChem CID 44518709) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate
PubChem CID44518709
Molecular FormulaC29H31N3O7
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2cnc(N(Cc3ccccc3)Cc3ccccc3)nc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H31N3O7/c1-19(33)36-18-25-27(37-20(2)34)28(38-21(3)35)26(39-25)24-14-30-29(31-15-24)32(16-22-10-6-4-7-11-22)17-23-12-8-5-9-13-23/h4-15,25-28H,16-18H2,1-3H3/t25-,26+,27-,28+/m1/s1
InChIKeyYLWJJOBTRXLROB-GCFVYEKYSA-N
XLogP3.55
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate (CID 44518709) is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2cnc(N(Cc3ccccc3)Cc3ccccc3)nc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate?
The InChIKey is YLWJJOBTRXLROB-GCFVYEKYSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-19(33)36-18-25-27(37-20(2)34)28(38-21(3)35)26(39-25)24-14-30-29(31-15-24)32(16-22-10-6-4-7-11-22)17-23-12-8-5-9-13-23/h4-15,25-28H,16-18H2,1-3H3/t25-,26+,27-,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate has a molecular weight of 533.58 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[2-(dibenzylamino)pyrimidin-5-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 44518709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).