2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C30H48N2O17 — CID 90339013

About 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90339013) has the molecular formula C30H48N2O17 and a molecular weight of 708.71 g/mol. Its IUPAC name is 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 90339013
• Molecular Formula: C30H48N2O17
• Molecular Weight: 708.71 g/mol
• Exact Mass: 708.30
• IUPAC Name: 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1OC(COC2OC(CO)C(O)C(OC3CN(Cc4ccncc4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C30H48N2O17/c1-13-20(36)27(49-30-25(41)24(40)21(37)16(10-34)47-30)23(39)18(44-13)12-43-29-26(42)28(22(38)17(11-35)46-29)48-19-8-32(7-15(9-33)45-19)6-14-2-4-31-5-3-14/h2-5,13,15-30,33-42H,6-12H2,1H3
• InChIKey: PEPVDFWENXTWNX-UHFFFAOYSA-N
• XLogP: -5.86
• TPSA: 283.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.71
LogP ≤ 5	-5.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90339013) is 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1OC(COC2OC(CO)C(O)C(OC3CN(Cc4ccncc4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.

What is the InChIKey of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PEPVDFWENXTWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O17/c1-13-20(36)27(49-30-25(41)24(40)21(37)16(10-34)47-30)23(39)18(44-13)12-43-29-26(42)28(22(38)17(11-35)46-29)48-19-8-32(7-15(9-33)45-19)6-14-2-4-31-5-3-14/h2-5,13,15-30,33-42H,6-12H2,1H3.

What are the key properties of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 708.71 g/mol, XLogP of -5.86, 12 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(pyridin-4-ylmethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90339013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).