ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid

C18H29N3O16P3-3 — CID 160653837

About ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid

ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid (PubChem CID 160653837) has the molecular formula C18H29N3O16P3-3 and a molecular weight of 636.36 g/mol. Its IUPAC name is ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid.

Molecular Properties

• Compound Name: ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid
• PubChem CID: 160653837
• Molecular Formula: C18H29N3O16P3-3
• Molecular Weight: 636.36 g/mol
• Exact Mass: 636.08
• IUPAC Name: ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid
• SMILES: CC.CCC(=O)O.CNCC#Cc1cn([C@H]2CC(O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H20N3O14P3.C3H6O2.C2H6/c1-14-4-2-3-8-6-16(13(19)15-12(8)18)11-5-9(17)10(28-11)7-27-32(23,24)30-33(25,26)29-31(20,21)22;1-2-3(4)5;1-2/h6,9-11,14,17H,4-5,7H2,1H3,(H,23,24)(H,25,26)(H,15,18,19)(H2,20,21,22);2H2,1H3,(H,4,5);1-2H3/p-3/t9?,10-,11-;;/m1../s1
• InChIKey: RKTZAVFBDVAYCT-AWRBEKOSSA-K
• XLogP: -2.29
• TPSA: 301.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.36
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid?

The IUPAC name of ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid (CID 160653837) is ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid.

What is the SMILES notation for ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid?

The canonical SMILES for ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid is CC.CCC(=O)O.CNCC#Cc1cn([C@H]2CC(O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O.

What is the InChIKey of ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid?

The InChIKey is RKTZAVFBDVAYCT-AWRBEKOSSA-K. The full InChI is InChI=1S/C13H20N3O14P3.C3H6O2.C2H6/c1-14-4-2-3-8-6-16(13(19)15-12(8)18)11-5-9(17)10(28-11)7-27-32(23,24)30-33(25,26)29-31(20,21)22;1-2-3(4)5;1-2/h6,9-11,14,17H,4-5,7H2,1H3,(H,23,24)(H,25,26)(H,15,18,19)(H2,20,21,22);2H2,1H3,(H,4,5);1-2H3/p-3/t9?,10-,11-;;/m1../s1.

What are the key properties of ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid?

ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid has a molecular weight of 636.36 g/mol, XLogP of -2.29, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid is sourced from PubChem (CID 160653837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).