(2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol

C14H23N5O3 — CID 28961582

IUPAC(2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H23N5O3/c15-8-10-12(13(21)11(9-20)22-10)18-4-6-19(7-5-18)14-16-2-1-3-17-14/h1-3,10-13,20-21H,4-9,15H2/t10-,11+,12+,13-/m1/s1
InChIKeyGPYDAVXGZWVYBN-MROQNXINSA-N
MW309.37 g/mol
LogP-1.95
Rot. Bonds4

About (2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol

(2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28961582) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID28961582
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name(2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H23N5O3/c15-8-10-12(13(21)11(9-20)22-10)18-4-6-19(7-5-18)14-16-2-1-3-17-14/h1-3,10-13,20-21H,4-9,15H2/t10-,11+,12+,13-/m1/s1
InChIKeyGPYDAVXGZWVYBN-MROQNXINSA-N
XLogP-1.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 28961582) is (2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is GPYDAVXGZWVYBN-MROQNXINSA-N. The full InChI is InChI=1S/C14H23N5O3/c15-8-10-12(13(21)11(9-20)22-10)18-4-6-19(7-5-18)14-16-2-1-3-17-14/h1-3,10-13,20-21H,4-9,15H2/t10-,11+,12+,13-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 309.37 g/mol, XLogP of -1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28961582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).