(2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

C26H33N3O15 — CID 10484102

About (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10484102) has the molecular formula C26H33N3O15 and a molecular weight of 627.56 g/mol. Its IUPAC name is (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 10484102
• Molecular Formula: C26H33N3O15
• Molecular Weight: 627.56 g/mol
• Exact Mass: 627.19
• IUPAC Name: (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CO[C@H]1[C@@H](OC(=O)C(C)(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)O)=C[C@H](OC(C)=O)[C@@H]1OC(C)=O)C(N)=O
• InChI: InChI=1S/C26H33N3O15/c1-10(30)39-12-9-13(22(34)35)41-23(15(12)40-11(2)31)43-18(20(27)33)17-16(38-6)19(44-24(36)26(3,4)5)21(42-17)29-8-7-14(32)28-25(29)37/h7-9,12,15-19,21,23H,1-6H3,(H2,27,33)(H,34,35)(H,28,32,37)/t12-,15-,16+,17-,18+,19+,21+,23+/m0/s1
• InChIKey: HAGCIEUEEXCIPZ-IJNHVWNTSA-N
• XLogP: -1.53
• TPSA: 251.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.56
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10484102) is (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is CO[C@H]1[C@@H](OC(=O)C(C)(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)O)=C[C@H](OC(C)=O)[C@@H]1OC(C)=O)C(N)=O.

What is the InChIKey of (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is HAGCIEUEEXCIPZ-IJNHVWNTSA-N. The full InChI is InChI=1S/C26H33N3O15/c1-10(30)39-12-9-13(22(34)35)41-23(15(12)40-11(2)31)43-18(20(27)33)17-16(38-6)19(44-24(36)26(3,4)5)21(42-17)29-8-7-14(32)28-25(29)37/h7-9,12,15-19,21,23H,1-6H3,(H2,27,33)(H,34,35)(H,28,32,37)/t12-,15-,16+,17-,18+,19+,21+,23+/m0/s1.

What are the key properties of (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 627.56 g/mol, XLogP of -1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-3,4-diacetyloxy-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-(2,2-dimethylpropanoyloxy)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10484102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).