[(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide

C51H92N6O44P4S-6 — CID 160840140

About [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide

[(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide (PubChem CID 160840140) has the molecular formula C51H92N6O44P4S-6 and a molecular weight of 1649.26 g/mol. Its IUPAC name is [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide.

Molecular Properties

• Compound Name: [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide
• PubChem CID: 160840140
• Molecular Formula: C51H92N6O44P4S-6
• Molecular Weight: 1649.26 g/mol
• Exact Mass: 1648.38
• IUPAC Name: [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide
• SMILES: NC1[C@@H](OP(=O)([O-])[O-])OC(CO)[C@H](O)[C@@H]1O.O=C(CCOCCOCCCO)NC1[C@@H](OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)OC(CO)[C@H](O)[C@@H]1O.O=C(CCOCCOCCCO)NC1[C@@H](OP(=O)([O-])[O-])OC(CO)[C@H](O)[C@@H]1O.O=C(CCOCCOCCCO)NS
• InChI: InChI=1S/C23H39N3O20P2.C14H28NO12P.C8H17NO4S.C6H14NO8P/c27-5-1-6-40-8-9-41-7-3-15(30)24-16-19(33)17(31)12(10-28)44-22(16)45-48(38,39)46-47(36,37)42-11-13-18(32)20(34)21(43-13)26-4-2-14(29)25-23(26)35;16-3-1-4-24-6-7-25-5-2-10(18)15-11-13(20)12(19)9(8-17)26-14(11)27-28(21,22)23;10-3-1-4-12-6-7-13-5-2-8(11)9-14;7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2,4,12-13,16-22,27-28,31-34H,1,3,5-11H2,(H,24,30)(H,36,37)(H,38,39)(H,25,29,35);9,11-14,16-17,19-20H,1-8H2,(H,15,18)(H2,21,22,23);10,14H,1-7H2,(H,9,11);2-6,8-10H,1,7H2,(H2,11,12,13)/p-6/t12?,13?,16?,17-,18?,19+,20?,21?,22+;9?,11?,12-,13+,14+;;2?,3?,4-,5+,6+/m00.0/s1
• InChIKey: SHXODFDIYSKTEZ-WIRQHPIMSA-H
• XLogP: -15.22
• TPSA: 796.49 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 47
• Rotatable Bonds: 44
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.26
LogP ≤ 5	-15.22
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide?

The IUPAC name of [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide (CID 160840140) is [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide.

What is the SMILES notation for [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide?

The canonical SMILES for [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide is NC1[C@@H](OP(=O)([O-])[O-])OC(CO)[C@H](O)[C@@H]1O.O=C(CCOCCOCCCO)NC1[C@@H](OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)OC(CO)[C@H](O)[C@@H]1O.O=C(CCOCCOCCCO)NC1[C@@H](OP(=O)([O-])[O-])OC(CO)[C@H](O)[C@@H]1O.O=C(CCOCCOCCCO)NS.

What is the InChIKey of [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide?

The InChIKey is SHXODFDIYSKTEZ-WIRQHPIMSA-H. The full InChI is InChI=1S/C23H39N3O20P2.C14H28NO12P.C8H17NO4S.C6H14NO8P/c27-5-1-6-40-8-9-41-7-3-15(30)24-16-19(33)17(31)12(10-28)44-22(16)45-48(38,39)46-47(36,37)42-11-13-18(32)20(34)21(43-13)26-4-2-14(29)25-23(26)35;16-3-1-4-24-6-7-25-5-2-10(18)15-11-13(20)12(19)9(8-17)26-14(11)27-28(21,22)23;10-3-1-4-12-6-7-13-5-2-8(11)9-14;7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2,4,12-13,16-22,27-28,31-34H,1,3,5-11H2,(H,24,30)(H,36,37)(H,38,39)(H,25,29,35);9,11-14,16-17,19-20H,1-8H2,(H,15,18)(H2,21,22,23);10,14H,1-7H2,(H,9,11);2-6,8-10H,1,7H2,(H2,11,12,13)/p-6/t12?,13?,16?,17-,18?,19+,20?,21?,22+;9?,11?,12-,13+,14+;;2?,3?,4-,5+,6+/m00.0/s1.

What are the key properties of [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide?

[(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide has a molecular weight of 1649.26 g/mol, XLogP of -15.22, 44 rotatable bonds, 20 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] phosphate;3-[2-(3-hydroxypropoxy)ethoxy]-N-sulfanylpropanamide is sourced from PubChem (CID 160840140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).