(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C21H30N4O11S — CID 71222082

About (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 71222082) has the molecular formula C21H30N4O11S and a molecular weight of 546.56 g/mol. Its IUPAC name is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 71222082
• Molecular Formula: C21H30N4O11S
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.16
• IUPAC Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CSCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2CO)O1
• InChI: InChI=1S/C21H30N4O11S/c1-37-6-2-4-23-18(32)11-7-10(27)14(30)20(34-11)36-16(17(22)31)15-9(8-26)13(29)19(35-15)25-5-3-12(28)24-21(25)33/h3,5,7,9-10,13-16,19-20,26-27,29-30H,2,4,6,8H2,1H3,(H2,22,31)(H,23,32)(H,24,28,33)/t9-,10-,13+,14-,15-,16+,19+,20+/m0/s1
• InChIKey: BBKXRRRBLUPPBA-YEOYRTLHSA-N
• XLogP: -3.89
• TPSA: 235.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 71222082) is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CSCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2CO)O1.

What is the InChIKey of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is BBKXRRRBLUPPBA-YEOYRTLHSA-N. The full InChI is InChI=1S/C21H30N4O11S/c1-37-6-2-4-23-18(32)11-7-10(27)14(30)20(34-11)36-16(17(22)31)15-9(8-26)13(29)19(35-15)25-5-3-12(28)24-21(25)33/h3,5,7,9-10,13-16,19-20,26-27,29-30H,2,4,6,8H2,1H3,(H2,22,31)(H,23,32)(H,24,28,33)/t9-,10-,13+,14-,15-,16+,19+,20+/m0/s1.

What are the key properties of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 546.56 g/mol, XLogP of -3.89, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 71222082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).