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

C24H27N3O12 — CID 11489712

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

methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 11489712) has the molecular formula C24H27N3O12 and a molecular weight of 549.49 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate
• PubChem CID: 11489712
• Molecular Formula: C24H27N3O12
• Molecular Weight: 549.49 g/mol
• Exact Mass: 549.16
• IUPAC Name: methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate
• SMILES: COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H27N3O12/c1-12(29)37-18-17(16(22(32)35-3)25-24(34)36-11-14-7-5-4-6-8-14)39-21(19(18)38-13(2)30)27-9-15(10-28)20(31)26-23(27)33/h4-9,16-19,21,28H,10-11H2,1-3H3,(H,25,34)(H,26,31,33)/t16-,17+,18+,19+,21+/m0/s1
• InChIKey: AIKDIQHBCTUOAE-HMPZBHLVSA-N
• XLogP: -0.74
• TPSA: 201.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	3
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 methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate (CID 11489712) is methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)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-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate?

The InChIKey is AIKDIQHBCTUOAE-HMPZBHLVSA-N. The full InChI is InChI=1S/C24H27N3O12/c1-12(29)37-18-17(16(22(32)35-3)25-24(34)36-11-14-7-5-4-6-8-14)39-21(19(18)38-13(2)30)27-9-15(10-28)20(31)26-23(27)33/h4-9,16-19,21,28H,10-11H2,1-3H3,(H,25,34)(H,26,31,33)/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-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate?

methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 549.49 g/mol, XLogP of -0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 11489712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).