(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid

C10H16N3O16P3 — CID 172720492

About (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid

(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid (PubChem CID 172720492) has the molecular formula C10H16N3O16P3 and a molecular weight of 527.17 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid
• PubChem CID: 172720492
• Molecular Formula: C10H16N3O16P3
• Molecular Weight: 527.17 g/mol
• Exact Mass: 526.97
• IUPAC Name: (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid
• SMILES: Nc1ccn([C@]2(C(=O)O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C10H16N3O16P3/c11-5-1-2-13(9(18)12-5)10(8(16)17)7(15)6(14)4(27-10)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,4,6-7,14-15H,3H2,(H,16,17)(H,22,23)(H,24,25)(H2,11,12,18)(H2,19,20,21)/t4-,6-,7-,10+/m1/s1
• InChIKey: GLGYURJGZKFYBI-CRKDRTNXSA-N
• XLogP: -2.97
• TPSA: 307.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.17
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid (CID 172720492) is (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid is Nc1ccn([C@]2(C(=O)O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid?

The InChIKey is GLGYURJGZKFYBI-CRKDRTNXSA-N. The full InChI is InChI=1S/C10H16N3O16P3/c11-5-1-2-13(9(18)12-5)10(8(16)17)7(15)6(14)4(27-10)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,4,6-7,14-15H,3H2,(H,16,17)(H,22,23)(H,24,25)(H2,11,12,18)(H2,19,20,21)/t4-,6-,7-,10+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid?

(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid has a molecular weight of 527.17 g/mol, XLogP of -2.97, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 172720492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).