1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione

C19H23N5O6 — CID 53299551

IUPAC1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C19H23N5O6/c25-13-4-6-24(19(29)21-13)18-15(27)14(26)16(30-18)17(28)23-9-7-22(8-10-23)11-12-3-1-2-5-20-12/h1-6,14-16,18,26-27H,7-11H2,(H,21,25,29)/t14-,15+,16-,18+/m0/s1
InChIKeyAQWWCVDCLXZVNX-UIBIWLFHSA-N
MW417.42 g/mol
LogP-2.10
Rot. Bonds4

About 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 53299551) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID53299551
Molecular FormulaC19H23N5O6
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C19H23N5O6/c25-13-4-6-24(19(29)21-13)18-15(27)14(26)16(30-18)17(28)23-9-7-22(8-10-23)11-12-3-1-2-5-20-12/h1-6,14-16,18,26-27H,7-11H2,(H,21,25,29)/t14-,15+,16-,18+/m0/s1
InChIKeyAQWWCVDCLXZVNX-UIBIWLFHSA-N
XLogP-2.10
TPSA140.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 53299551) is 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione is O=C([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is AQWWCVDCLXZVNX-UIBIWLFHSA-N. The full InChI is InChI=1S/C19H23N5O6/c25-13-4-6-24(19(29)21-13)18-15(27)14(26)16(30-18)17(28)23-9-7-22(8-10-23)11-12-3-1-2-5-20-12/h1-6,14-16,18,26-27H,7-11H2,(H,21,25,29)/t14-,15+,16-,18+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 417.42 g/mol, XLogP of -2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 53299551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).