4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid

C43H42N6O11 — CID 158643671

IUPAC4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid
SMILESNc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1.Nc1ccn([C@@H]2CO[C@H](COC(=O)c3ccccc3Cc3ccccc3)O2)c(=O)n1.O=C(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O5.C13H10O2.C8H11N3O4/c23-18-10-11-25(22(27)24-18)19-13-28-20(30-19)14-29-21(26)17-9-5-4-8-16(17)12-15-6-2-1-3-7-15;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-11,19-20H,12-14H2,(H2,23,24,27);1-9H,(H,14,15);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t19-,20-;;6-,7-/m0.0/s1
InChIKeyIARUKIAXHTTWKT-CHALCIKZSA-N
MW818.84 g/mol
LogP3.89
Rot. Bonds10

About 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid

4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid (PubChem CID 158643671) has the molecular formula C43H42N6O11 and a molecular weight of 818.84 g/mol. Its IUPAC name is 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid.

Molecular Properties

Compound Name4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid
PubChem CID158643671
Molecular FormulaC43H42N6O11
Molecular Weight818.84 g/mol
Exact Mass818.29
IUPAC Name4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid
SMILESNc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1.Nc1ccn([C@@H]2CO[C@H](COC(=O)c3ccccc3Cc3ccccc3)O2)c(=O)n1.O=C(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O5.C13H10O2.C8H11N3O4/c23-18-10-11-25(22(27)24-18)19-13-28-20(30-19)14-29-21(26)17-9-5-4-8-16(17)12-15-6-2-1-3-7-15;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-11,19-20H,12-14H2,(H2,23,24,27);1-9H,(H,14,15);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t19-,20-;;6-,7-/m0.0/s1
InChIKeyIARUKIAXHTTWKT-CHALCIKZSA-N
XLogP3.89
TPSA242.57 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.84
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid with MolForge

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Related Compounds

[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-methyl-3,3-diphenylpropanoate
CID 59035767
4-amino-1-[2-(oxan-2-yloxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035820
[2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 59035724
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076
[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate
CID 159437595
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[4-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-(benzoyloxymethyl)-1,3-dioxolane-4-carboxylic acid;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[2-(chloromethyl)-1,3-dioxolan-4-yl]methanol;[4-(hydroxymethyl)-1,3-dioxolan-2-yl]methyl benzoate;methane
CID 162011473
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid
CID 157153726
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid
CID 157442032
1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea
CID 59035568
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid?
The IUPAC name of 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid (CID 158643671) is 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid.
What is the SMILES notation for 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid?
The canonical SMILES for 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid is Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1.Nc1ccn([C@@H]2CO[C@H](COC(=O)c3ccccc3Cc3ccccc3)O2)c(=O)n1.O=C(O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid?
The InChIKey is IARUKIAXHTTWKT-CHALCIKZSA-N. The full InChI is InChI=1S/C22H21N3O5.C13H10O2.C8H11N3O4/c23-18-10-11-25(22(27)24-18)19-13-28-20(30-19)14-29-21(26)17-9-5-4-8-16(17)12-15-6-2-1-3-7-15;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-11,19-20H,12-14H2,(H2,23,24,27);1-9H,(H,14,15);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t19-,20-;;6-,7-/m0.0/s1.
What are the key properties of 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid?
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid has a molecular weight of 818.84 g/mol, XLogP of 3.89, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid is sourced from PubChem (CID 158643671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).