1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea

C15H30N4O4 — CID 28961662

IUPAC1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(C)CC1
InChIInChI=1S/C15H30N4O4/c1-10(2)17-15(22)16-8-11-13(14(21)12(9-20)23-11)19-6-4-18(3)5-7-19/h10-14,20-21H,4-9H2,1-3H3,(H2,16,17,22)/t11-,12+,13+,14-/m1/s1
InChIKeyBZLXMULDMGBZFN-ZOBORPQBSA-N
MW330.43 g/mol
LogP-1.57
Rot. Bonds5

About 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 28961662) has the molecular formula C15H30N4O4 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID28961662
Molecular FormulaC15H30N4O4
Molecular Weight330.43 g/mol
Exact Mass330.23
IUPAC Name1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(C)CC1
InChIInChI=1S/C15H30N4O4/c1-10(2)17-15(22)16-8-11-13(14(21)12(9-20)23-11)19-6-4-18(3)5-7-19/h10-14,20-21H,4-9H2,1-3H3,(H2,16,17,22)/t11-,12+,13+,14-/m1/s1
InChIKeyBZLXMULDMGBZFN-ZOBORPQBSA-N
XLogP-1.57
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 28961662) is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(C)CC1.
What is the InChIKey of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is BZLXMULDMGBZFN-ZOBORPQBSA-N. The full InChI is InChI=1S/C15H30N4O4/c1-10(2)17-15(22)16-8-11-13(14(21)12(9-20)23-11)19-6-4-18(3)5-7-19/h10-14,20-21H,4-9H2,1-3H3,(H2,16,17,22)/t11-,12+,13+,14-/m1/s1.
What are the key properties of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 330.43 g/mol, XLogP of -1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 28961662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).