tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C37H73N8O20P3 — CID 156599104

About tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 156599104) has the molecular formula C37H73N8O20P3 and a molecular weight of 1042.95 g/mol. Its IUPAC name is tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 156599104
• Molecular Formula: C37H73N8O20P3
• Molecular Weight: 1042.95 g/mol
• Exact Mass: 1042.42
• IUPAC Name: tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CONc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C19H28N5O20P3.3C6H15N/c1-38-22-10-2-4-23(18(30)20-10)16-14(28)12(26)8(41-16)6-39-45(32,33)43-47(36,37)44-46(34,35)40-7-9-13(27)15(29)17(42-9)24-5-3-11(25)21-19(24)31;3*1-4-7(5-2)6-3/h2-5,8-9,12-17,26-29H,6-7H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,20,22,30)(H,21,25,31);3*4-6H2,1-3H3/t8-,9-,12-,13-,14-,15-,16-,17-;;;/m1.../s1
• InChIKey: UCQYWKBGVXRIQK-LFQUYZQNSA-N
• XLogP: 0.42
• TPSA: 368.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.95
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 156599104) is tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CONc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is UCQYWKBGVXRIQK-LFQUYZQNSA-N. The full InChI is InChI=1S/C19H28N5O20P3.3C6H15N/c1-38-22-10-2-4-23(18(30)20-10)16-14(28)12(26)8(41-16)6-39-45(32,33)43-47(36,37)44-46(34,35)40-7-9-13(27)15(29)17(42-9)24-5-3-11(25)21-19(24)31;3*1-4-7(5-2)6-3/h2-5,8-9,12-17,26-29H,6-7H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,20,22,30)(H,21,25,31);3*4-6H2,1-3H3/t8-,9-,12-,13-,14-,15-,16-,17-;;;/m1.../s1.

What are the key properties of tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1042.95 g/mol, XLogP of 0.42, 23 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 156599104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).