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

C23H25N3O11 — CID 101003997

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

(2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 101003997) has the molecular formula C23H25N3O11 and a molecular weight of 519.46 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid
• PubChem CID: 101003997
• Molecular Formula: C23H25N3O11
• Molecular Weight: 519.46 g/mol
• Exact Mass: 519.15
• IUPAC Name: (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid
• SMILES: CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1[C@H](NC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H25N3O11/c1-11-9-26(22(32)25-19(11)29)20-18(36-13(3)28)17(35-12(2)27)16(37-20)15(21(30)31)24-23(33)34-10-14-7-5-4-6-8-14/h4-9,15-18,20H,10H2,1-3H3,(H,24,33)(H,30,31)(H,25,29,32)/t15-,16+,17+,18+,20+/m0/s1
• InChIKey: NZSYUPFIJSVHAX-VAVNGKDRSA-N
• XLogP: -0.01
• TPSA: 192.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid?

The IUPAC name of (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid (CID 101003997) is (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid.

What is the SMILES notation for (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid?

The canonical SMILES for (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1[C@H](NC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid?

The InChIKey is NZSYUPFIJSVHAX-VAVNGKDRSA-N. The full InChI is InChI=1S/C23H25N3O11/c1-11-9-26(22(32)25-19(11)29)20-18(36-13(3)28)17(35-12(2)27)16(37-20)15(21(30)31)24-23(33)34-10-14-7-5-4-6-8-14/h4-9,15-18,20H,10H2,1-3H3,(H,24,33)(H,30,31)(H,25,29,32)/t15-,16+,17+,18+,20+/m0/s1.

What are the key properties of (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid?

(2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 519.46 g/mol, XLogP of -0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 101003997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).