2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid

C18H27N3O9S — CID 101475492

About 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid (PubChem CID 101475492) has the molecular formula C18H27N3O9S and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid
• PubChem CID: 101475492
• Molecular Formula: C18H27N3O9S
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.15
• IUPAC Name: 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCSCCN(CC(=O)O)CC(=O)O)c1=O
• InChI: InChI=1S/C18H27N3O9S/c1-11-7-21(14-6-12(23)13(10-22)30-14)18(29)20(17(11)28)3-5-31-4-2-19(8-15(24)25)9-16(26)27/h7,12-14,22-23H,2-6,8-10H2,1H3,(H,24,25)(H,26,27)/t12-,13+,14+/m0/s1
• InChIKey: RRHGCEWTTZZMAT-BFHYXJOUSA-N
• XLogP: -1.84
• TPSA: 171.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid (CID 101475492) is 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCSCCN(CC(=O)O)CC(=O)O)c1=O.

What is the InChIKey of 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid?

The InChIKey is RRHGCEWTTZZMAT-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H27N3O9S/c1-11-7-21(14-6-12(23)13(10-22)30-14)18(29)20(17(11)28)3-5-31-4-2-19(8-15(24)25)9-16(26)27/h7,12-14,22-23H,2-6,8-10H2,1H3,(H,24,25)(H,26,27)/t12-,13+,14+/m0/s1.

What are the key properties of 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid?

2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid has a molecular weight of 461.49 g/mol, XLogP of -1.84, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethylsulfanyl]ethyl]amino]acetic acid is sourced from PubChem (CID 101475492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).