1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione

C19H21N5O5 — CID 51360304

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CNCc3cccn3-c3ccncc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C19H21N5O5/c25-15-5-9-24(19(28)22-15)18-17(27)16(26)14(29-18)11-21-10-13-2-1-8-23(13)12-3-6-20-7-4-12/h1-9,14,16-18,21,26-27H,10-11H2,(H,22,25,28)/t14-,16-,17-,18-/m1/s1
InChIKeyBGLQOVBSUKKJJE-VDHUWJSZSA-N
MW399.41 g/mol
LogP-0.87
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 51360304) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID51360304
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CNCc3cccn3-c3ccncc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C19H21N5O5/c25-15-5-9-24(19(28)22-15)18-17(27)16(26)14(29-18)11-21-10-13-2-1-8-23(13)12-3-6-20-7-4-12/h1-9,14,16-18,21,26-27H,10-11H2,(H,22,25,28)/t14-,16-,17-,18-/m1/s1
InChIKeyBGLQOVBSUKKJJE-VDHUWJSZSA-N
XLogP-0.87
TPSA134.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 51360304) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CNCc3cccn3-c3ccncc3)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BGLQOVBSUKKJJE-VDHUWJSZSA-N. The full InChI is InChI=1S/C19H21N5O5/c25-15-5-9-24(19(28)22-15)18-17(27)16(26)14(29-18)11-21-10-13-2-1-8-23(13)12-3-6-20-7-4-12/h1-9,14,16-18,21,26-27H,10-11H2,(H,22,25,28)/t14-,16-,17-,18-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 399.41 g/mol, XLogP of -0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(1-pyridin-4-ylpyrrol-2-yl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 51360304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).