[(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

C42H74N2O40P2 — CID 157181188

About [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

[(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 157181188) has the molecular formula C42H74N2O40P2 and a molecular weight of 1308.98 g/mol. Its IUPAC name is [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 157181188
• Molecular Formula: C42H74N2O40P2
• Molecular Weight: 1308.98 g/mol
• Exact Mass: 1308.33
• IUPAC Name: [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: COCC(=O)NNC(=O)CCO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@H]3OC(COP(=O)(O)O)[C@@H](O)C(O)[C@H]3O)[C@@H](O)C(O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O[C@H]2OC(COP(=O)(O)O)[C@@H](O)C(O)[C@H]2O)C1O
• InChI: InChI=1S/C42H74N2O40P2/c1-70-10-18(48)44-43-17(47)2-3-71-38-33(63)34(82-42-36(29(59)20(50)12(5-46)77-42)84-40-32(62)27(57)23(53)16(81-40)9-75-86(67,68)69)24(54)14(79-38)7-72-37-30(60)25(55)21(51)13(78-37)6-73-41-35(28(58)19(49)11(4-45)76-41)83-39-31(61)26(56)22(52)15(80-39)8-74-85(64,65)66/h11-16,19-42,45-46,49-63H,2-10H2,1H3,(H,43,47)(H,44,48)(H2,64,65,66)(H2,67,68,69)/t11?,12?,13?,14?,15?,16?,19-,20-,21-,22-,23-,24-,25?,26?,27?,28+,29?,30-,31-,32-,33?,34+,35?,36-,37+,38-,39-,40-,41+,42-/m1/s1
• InChIKey: AOOVMZSAQJMLQO-NOWXKHBMSA-N
• XLogP: -14.66
• TPSA: 655.62 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.98
LogP ≤ 5	-14.66
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	36

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 [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 157181188) is [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is COCC(=O)NNC(=O)CCO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@H]3OC(COP(=O)(O)O)[C@@H](O)C(O)[C@H]3O)[C@@H](O)C(O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O[C@H]2OC(COP(=O)(O)O)[C@@H](O)C(O)[C@H]2O)C1O.

What is the InChIKey of [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is AOOVMZSAQJMLQO-NOWXKHBMSA-N. The full InChI is InChI=1S/C42H74N2O40P2/c1-70-10-18(48)44-43-17(47)2-3-71-38-33(63)34(82-42-36(29(59)20(50)12(5-46)77-42)84-40-32(62)27(57)23(53)16(81-40)9-75-86(67,68)69)24(54)14(79-38)7-72-37-30(60)25(55)21(51)13(78-37)6-73-41-35(28(58)19(49)11(4-45)76-41)83-39-31(61)26(56)22(52)15(80-39)8-74-85(64,65)66/h11-16,19-42,45-46,49-63H,2-10H2,1H3,(H,43,47)(H,44,48)(H2,64,65,66)(H2,67,68,69)/t11?,12?,13?,14?,15?,16?,19-,20-,21-,22-,23-,24-,25?,26?,27?,28+,29?,30-,31-,32-,33?,34+,35?,36-,37+,38-,39-,40-,41+,42-/m1/s1.

What are the key properties of [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

[(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 1308.98 g/mol, XLogP of -14.66, 26 rotatable bonds, 23 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,6R)-6-[(2S,4S,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6R)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[3-[2-(2-methoxyacetyl)hydrazinyl]-3-oxopropoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 157181188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).