methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate

C24H27N3O11 — CID 10530324

IUPACmethyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27N3O11/c1-12-10-27(23(32)26-20(12)30)21-19(37-14(3)29)18(36-13(2)28)17(38-21)16(22(31)34-4)25-24(33)35-11-15-8-6-5-7-9-15/h5-10,16-19,21H,11H2,1-4H3,(H,25,33)(H,26,30,32)/t16-,17+,18+,19+,21+/m0/s1
InChIKeyOBBFOTGARIJSGX-HMPZBHLVSA-N
MW533.49 g/mol
LogP0.07
Rot. Bonds8

About methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate

methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 10530324) has the molecular formula C24H27N3O11 and a molecular weight of 533.49 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate
PubChem CID10530324
Molecular FormulaC24H27N3O11
Molecular Weight533.49 g/mol
Exact Mass533.16
IUPAC Namemethyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27N3O11/c1-12-10-27(23(32)26-20(12)30)21-19(37-14(3)29)18(36-13(2)28)17(38-21)16(22(31)34-4)25-24(33)35-11-15-8-6-5-7-9-15/h5-10,16-19,21H,11H2,1-4H3,(H,25,33)(H,26,30,32)/t16-,17+,18+,19+,21+/m0/s1
InChIKeyOBBFOTGARIJSGX-HMPZBHLVSA-N
XLogP0.07
TPSA181.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate (CID 10530324) is methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is OBBFOTGARIJSGX-HMPZBHLVSA-N. The full InChI is InChI=1S/C24H27N3O11/c1-12-10-27(23(32)26-20(12)30)21-19(37-14(3)29)18(36-13(2)28)17(38-21)16(22(31)34-4)25-24(33)35-11-15-8-6-5-7-9-15/h5-10,16-19,21H,11H2,1-4H3,(H,25,33)(H,26,30,32)/t16-,17+,18+,19+,21+/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate?
methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 533.49 g/mol, XLogP of 0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 10530324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).