(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-3,4-dihydro-2H-pyran-6-carboxamide

C30H38N6O13S2 — CID 58777255

About (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 58777255) has the molecular formula C30H38N6O13S2 and a molecular weight of 754.80 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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 58777255
• Molecular Formula: C30H38N6O13S2
• Molecular Weight: 754.80 g/mol
• Exact Mass: 754.19
• IUPAC Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)=C[C@H](O)[C@@H]1O)C(N)=O
• InChI: InChI=1S/C30H38N6O13S2/c1-46-21-20(41)28(36-10-8-17(39)35-30(36)45)48-22(21)23(25(31)42)49-29-19(40)14(37)11-15(47-29)26(43)32-9-6-4-2-3-5-7-16(38)34-18-24-13(12-50-51-24)33-27(18)44/h8,10-12,14,19-23,28-29,37,40-41H,2-7,9H2,1H3,(H2,31,42)(H,32,43)(H,33,44)(H,34,38)(H,35,39,45)/t14-,19-,20+,21-,22-,23+,28+,29+/m0/s1
• InChIKey: UKKLSXMZWUCXGI-UWZVDUTOSA-N
• XLogP: -1.35
• TPSA: 286.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.80
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 58777255) is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-3,4-dihydro-2H-pyran-6-carboxamide is CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)=C[C@H](O)[C@@H]1O)C(N)=O.

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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is UKKLSXMZWUCXGI-UWZVDUTOSA-N. The full InChI is InChI=1S/C30H38N6O13S2/c1-46-21-20(41)28(36-10-8-17(39)35-30(36)45)48-22(21)23(25(31)42)49-29-19(40)14(37)11-15(47-29)26(43)32-9-6-4-2-3-5-7-16(38)34-18-24-13(12-50-51-24)33-27(18)44/h8,10-12,14,19-23,28-29,37,40-41H,2-7,9H2,1H3,(H2,31,42)(H,32,43)(H,33,44)(H,34,38)(H,35,39,45)/t14-,19-,20+,21-,22-,23+,28+,29+/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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 754.80 g/mol, XLogP of -1.35, 16 rotatable bonds, 8 hydrogen bond donors, and 16 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-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 58777255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).