2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide

C23H31N5O16 — CID 175209111

About 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide

2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide (PubChem CID 175209111) has the molecular formula C23H31N5O16 and a molecular weight of 633.52 g/mol. Its IUPAC name is 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
• PubChem CID: 175209111
• Molecular Formula: C23H31N5O16
• Molecular Weight: 633.52 g/mol
• Exact Mass: 633.18
• IUPAC Name: 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(CC(N)=O)c(=O)[nH]c1=O.O=C(O)C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H17N3O7.C11H14N2O9/c1-21-9-8(18)6(4-16)22-11(9)15-3-5(2-7(13)17)10(19)14-12(15)20;14-2-4-6(16)7(17)9(22-4)13-1-3(5(15)10(19)20)8(18)12-11(13)21/h3,6,8-9,11,16,18H,2,4H2,1H3,(H2,13,17)(H,14,19,20);1,4-7,9,14-17H,2H2,(H,19,20)(H,12,18,21)/t6-,8+,9-,11-;4-,5?,6-,7-,9-/m11/s1
• InChIKey: WWSRZGMNHYVRRA-SXDCRSTOSA-N
• XLogP: -6.90
• TPSA: 339.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.52
LogP ≤ 5	-6.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide?

The IUPAC name of 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide (CID 175209111) is 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide.

What is the SMILES notation for 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide?

The canonical SMILES for 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide is CO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(CC(N)=O)c(=O)[nH]c1=O.O=C(O)C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide?

The InChIKey is WWSRZGMNHYVRRA-SXDCRSTOSA-N. The full InChI is InChI=1S/C12H17N3O7.C11H14N2O9/c1-21-9-8(18)6(4-16)22-11(9)15-3-5(2-7(13)17)10(19)14-12(15)20;14-2-4-6(16)7(17)9(22-4)13-1-3(5(15)10(19)20)8(18)12-11(13)21/h3,6,8-9,11,16,18H,2,4H2,1H3,(H2,13,17)(H,14,19,20);1,4-7,9,14-17H,2H2,(H,19,20)(H,12,18,21)/t6-,8+,9-,11-;4-,5?,6-,7-,9-/m11/s1.

What are the key properties of 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide?

2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide has a molecular weight of 633.52 g/mol, XLogP of -6.90, 9 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide is sourced from PubChem (CID 175209111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).