2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate

C49H94N4O35P6 — CID 159090833

About 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate

2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate (PubChem CID 159090833) has the molecular formula C49H94N4O35P6 and a molecular weight of 1485.13 g/mol. Its IUPAC name is 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate
• PubChem CID: 159090833
• Molecular Formula: C49H94N4O35P6
• Molecular Weight: 1485.13 g/mol
• Exact Mass: 1484.41
• IUPAC Name: 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate
• SMILES: CCCCOP(=O)(O)OCCOCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OC)C1OP(=O)(O)OCCCC.CO[C@H]1C(OP(=O)(O)OCCCCO)[C@@H](COP(=O)(O)OCCCCO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H34N2O12P2.C18H32N2O14P2.C12H28O9P2/c1-5-7-9-29-34(24,25)31-12-14-15(33-35(26,27)30-10-8-6-2)16(28-4)18(32-14)21-11-13(3)17(22)20-19(21)23;1-29-16-15(34-36(27,28)31-11-5-3-9-22)13(12-32-35(25,26)30-10-4-2-8-21)33-17(16)20-7-6-14(23)19-18(20)24;1-3-5-7-18-22(13,14)20-11-9-17-10-12-21-23(15,16)19-8-6-4-2/h11,14-16,18H,5-10,12H2,1-4H3,(H,24,25)(H,26,27)(H,20,22,23);6-7,13,15-17,21-22H,2-5,8-12H2,1H3,(H,25,26)(H,27,28)(H,19,23,24);3-12H2,1-2H3,(H,13,14)(H,15,16)/t14-,15?,16+,18-;13-,15?,16+,17-;/m11./s1
• InChIKey: KCAPWGMNHQGUFP-DLSPBVRBSA-N
• XLogP: 4.49
• TPSA: 530.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 48
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.13
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate?

The IUPAC name of 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate (CID 159090833) is 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate.

What is the SMILES notation for 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate?

The canonical SMILES for 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate is CCCCOP(=O)(O)OCCOCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OC)C1OP(=O)(O)OCCCC.CO[C@H]1C(OP(=O)(O)OCCCCO)[C@@H](COP(=O)(O)OCCCCO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate?

The InChIKey is KCAPWGMNHQGUFP-DLSPBVRBSA-N. The full InChI is InChI=1S/C19H34N2O12P2.C18H32N2O14P2.C12H28O9P2/c1-5-7-9-29-34(24,25)31-12-14-15(33-35(26,27)30-10-8-6-2)16(28-4)18(32-14)21-11-13(3)17(22)20-19(21)23;1-29-16-15(34-36(27,28)31-11-5-3-9-22)13(12-32-35(25,26)30-10-4-2-8-21)33-17(16)20-7-6-14(23)19-18(20)24;1-3-5-7-18-22(13,14)20-11-9-17-10-12-21-23(15,16)19-8-6-4-2/h11,14-16,18H,5-10,12H2,1-4H3,(H,24,25)(H,26,27)(H,20,22,23);6-7,13,15-17,21-22H,2-5,8-12H2,1H3,(H,25,26)(H,27,28)(H,19,23,24);3-12H2,1-2H3,(H,13,14)(H,15,16)/t14-,15?,16+,18-;13-,15?,16+,17-;/m11./s1.

What are the key properties of 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate?

2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate has a molecular weight of 1485.13 g/mol, XLogP of 4.49, 48 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate is sourced from PubChem (CID 159090833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).