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

C16H19N3O12 — CID 139583518

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

(2R,3S,4R)-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 139583518) has the molecular formula C16H19N3O12 and a molecular weight of 445.34 g/mol. Its IUPAC name is (2R,3S,4R)-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R)-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 139583518
• Molecular Formula: C16H19N3O12
• Molecular Weight: 445.34 g/mol
• Exact Mass: 445.10
• IUPAC Name: (2R,3S,4R)-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: NC(=O)[C@@H](O[C@@H]1OC(C(=O)O)=C[C@@H](O)[C@@H]1O)C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H19N3O12/c17-12(25)11(31-15-7(22)4(20)3-5(29-15)14(26)27)10-8(23)9(24)13(30-10)19-2-1-6(21)18-16(19)28/h1-4,7-11,13,15,20,22-24H,(H2,17,25)(H,26,27)(H,18,21,28)/t4-,7+,8+,9-,10?,11+,13-,15+/m1/s1
• InChIKey: IHFPUFPCUYMJRS-JPNWODIXSA-N
• XLogP: -4.93
• TPSA: 243.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	445.34
LogP ≤ 5	-4.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R)-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 139583518) is (2R,3S,4R)-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

The canonical SMILES for (2R,3S,4R)-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is NC(=O)[C@@H](O[C@@H]1OC(C(=O)O)=C[C@@H](O)[C@@H]1O)C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

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

The InChIKey is IHFPUFPCUYMJRS-JPNWODIXSA-N. The full InChI is InChI=1S/C16H19N3O12/c17-12(25)11(31-15-7(22)4(20)3-5(29-15)14(26)27)10-8(23)9(24)13(30-10)19-2-1-6(21)18-16(19)28/h1-4,7-11,13,15,20,22-24H,(H2,17,25)(H,26,27)(H,18,21,28)/t4-,7+,8+,9-,10?,11+,13-,15+/m1/s1.

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

(2R,3S,4R)-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 445.34 g/mol, XLogP of -4.93, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 139583518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).