[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate

C29H36N4O5 — CID 174013428

IUPAC[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate
SMILESCC(C)(C)C(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1OC(=O)CCN)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H36N4O5/c1-28(2,3)29(20-10-6-4-7-11-20,21-12-8-5-9-13-21)36-19-23-22(38-26(34)14-16-30)18-25(37-23)33-17-15-24(31)32-27(33)35/h4-13,15,17,22-23,25H,14,16,18-19,30H2,1-3H3,(H2,31,32,35)/t22-,23-,25-/m1/s1
InChIKeyQHHLMHWPTRBKFJ-VDKIKQQVSA-N
MW520.63 g/mol
LogP3.38
Rot. Bonds9

About [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate (PubChem CID 174013428) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate
PubChem CID174013428
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate
SMILESCC(C)(C)C(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1OC(=O)CCN)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H36N4O5/c1-28(2,3)29(20-10-6-4-7-11-20,21-12-8-5-9-13-21)36-19-23-22(38-26(34)14-16-30)18-25(37-23)33-17-15-24(31)32-27(33)35/h4-13,15,17,22-23,25H,14,16,18-19,30H2,1-3H3,(H2,31,32,35)/t22-,23-,25-/m1/s1
InChIKeyQHHLMHWPTRBKFJ-VDKIKQQVSA-N
XLogP3.38
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-aminopropanoate
CID 174013430
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
4-amino-1-[(2R,4S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 51471204
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 142102652
[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 10113181
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium
CID 10556865
4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 150696636
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
CID 118483571
[(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 99667495

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate?
The IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate (CID 174013428) is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate.
What is the SMILES notation for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate?
The canonical SMILES for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate is CC(C)(C)C(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1OC(=O)CCN)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate?
The InChIKey is QHHLMHWPTRBKFJ-VDKIKQQVSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-28(2,3)29(20-10-6-4-7-11-20,21-12-8-5-9-13-21)36-19-23-22(38-26(34)14-16-30)18-25(37-23)33-17-15-24(31)32-27(33)35/h4-13,15,17,22-23,25H,14,16,18-19,30H2,1-3H3,(H2,31,32,35)/t22-,23-,25-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate?
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate has a molecular weight of 520.63 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate is sourced from PubChem (CID 174013428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).