O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate

C10H16N3O15P3S — CID 151692357

About O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate

O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate (PubChem CID 151692357) has the molecular formula C10H16N3O15P3S and a molecular weight of 543.23 g/mol. Its IUPAC name is O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate.

Molecular Properties

• Compound Name: O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate
• PubChem CID: 151692357
• Molecular Formula: C10H16N3O15P3S
• Molecular Weight: 543.23 g/mol
• Exact Mass: 542.95
• IUPAC Name: O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate
• SMILES: NC(=S)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C10H16N3O15P3S/c11-9(32)26-7-6(15)4(25-8(7)13-2-1-5(14)12-10(13)16)3-24-30(20,21)28-31(22,23)27-29(17,18)19/h1-2,4,6-8,15H,3H2,(H2,11,32)(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1
• InChIKey: RCVNNDXJZWBFRG-XVFCMESISA-N
• XLogP: -2.23
• TPSA: 279.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.23
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate?

The IUPAC name of O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate (CID 151692357) is O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate.

What is the SMILES notation for O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate?

The canonical SMILES for O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate is NC(=S)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate?

The InChIKey is RCVNNDXJZWBFRG-XVFCMESISA-N. The full InChI is InChI=1S/C10H16N3O15P3S/c11-9(32)26-7-6(15)4(25-8(7)13-2-1-5(14)12-10(13)16)3-24-30(20,21)28-31(22,23)27-29(17,18)19/h1-2,4,6-8,15H,3H2,(H2,11,32)(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1.

What are the key properties of O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate?

O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate has a molecular weight of 543.23 g/mol, XLogP of -2.23, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] carbamothioate is sourced from PubChem (CID 151692357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).