[(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite

C18H21N4O10PS2 — CID 10460168

About [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite

[(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite (PubChem CID 10460168) has the molecular formula C18H21N4O10PS2 and a molecular weight of 548.49 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite
• PubChem CID: 10460168
• Molecular Formula: C18H21N4O10PS2
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.04
• IUPAC Name: [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite
• SMILES: COP(OC)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1SSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H21N4O10PS2/c1-10-8-20(18(24)19-17(10)23)16-7-15(13(32-16)9-31-33(29-2)30-3)35-34-14-5-4-11(21(25)26)6-12(14)22(27)28/h4-6,8,13,15-16H,7,9H2,1-3H3,(H,19,23,24)/t13-,15+,16-/m1/s1
• InChIKey: KBWUFXLYWTZCFI-VNQPRFMTSA-N
• XLogP: 3.29
• TPSA: 178.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite?

The IUPAC name of [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite (CID 10460168) is [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite.

What is the SMILES notation for [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite?

The canonical SMILES for [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite is COP(OC)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1SSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite?

The InChIKey is KBWUFXLYWTZCFI-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H21N4O10PS2/c1-10-8-20(18(24)19-17(10)23)16-7-15(13(32-16)9-31-33(29-2)30-3)35-34-14-5-4-11(21(25)26)6-12(14)22(27)28/h4-6,8,13,15-16H,7,9H2,1-3H3,(H,19,23,24)/t13-,15+,16-/m1/s1.

What are the key properties of [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite?

[(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite has a molecular weight of 548.49 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite is sourced from PubChem (CID 10460168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).