[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate

C25H27N5O6 — CID 10672809

IUPAC[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)Nc1ccn([C@H]2C[C@H](OC(=O)c3ccccc3NC)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C25H27N5O6/c1-26-17-9-5-3-7-15(17)23(32)28-21-11-12-30(25(34)29-21)22-13-19(20(14-31)35-22)36-24(33)16-8-4-6-10-18(16)27-2/h3-12,19-20,22,26-27,31H,13-14H2,1-2H3,(H,28,29,32,34)/t19-,20+,22+/m0/s1
InChIKeyYLNNNGZKHZNNOU-TUNNFDKTSA-N
MW493.52 g/mol
LogP2.08
Rot. Bonds8

About [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate

[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate (PubChem CID 10672809) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate
PubChem CID10672809
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)Nc1ccn([C@H]2C[C@H](OC(=O)c3ccccc3NC)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C25H27N5O6/c1-26-17-9-5-3-7-15(17)23(32)28-21-11-12-30(25(34)29-21)22-13-19(20(14-31)35-22)36-24(33)16-8-4-6-10-18(16)27-2/h3-12,19-20,22,26-27,31H,13-14H2,1-2H3,(H,28,29,32,34)/t19-,20+,22+/m0/s1
InChIKeyYLNNNGZKHZNNOU-TUNNFDKTSA-N
XLogP2.08
TPSA143.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 15946181
N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyridine-4-carboxamide
CID 10958519
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 174003523
[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate
CID 10700945
1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
CID 15375899

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate?
The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate (CID 10672809) is [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate?
The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)Nc1ccn([C@H]2C[C@H](OC(=O)c3ccccc3NC)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate?
The InChIKey is YLNNNGZKHZNNOU-TUNNFDKTSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-26-17-9-5-3-7-15(17)23(32)28-21-11-12-30(25(34)29-21)22-13-19(20(14-31)35-22)36-24(33)16-8-4-6-10-18(16)27-2/h3-12,19-20,22,26-27,31H,13-14H2,1-2H3,(H,28,29,32,34)/t19-,20+,22+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate?
[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate has a molecular weight of 493.52 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 10672809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).