(2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile

C28H28N4O4Si — CID 163784328

IUPAC(2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile
SMILESCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](C#N)n1ccc(N)nc1=O
InChIInChI=1S/C28H28N4O4Si/c1-35-25(27(33)24(19-29)32-18-17-26(30)31-28(32)34)20-36-37(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,24-25,27,33H,20H2,1H3,(H2,30,31,34)/t24-,25+,27-/m0/s1
InChIKeyMRGAZNGILNAVSF-WEWMWRJBSA-N
MW512.64 g/mol
LogP0.95
Rot. Bonds10

About (2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile

(2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile (PubChem CID 163784328) has the molecular formula C28H28N4O4Si and a molecular weight of 512.64 g/mol. Its IUPAC name is (2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile.

Molecular Properties

Compound Name(2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile
PubChem CID163784328
Molecular FormulaC28H28N4O4Si
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name(2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile
SMILESCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](C#N)n1ccc(N)nc1=O
InChIInChI=1S/C28H28N4O4Si/c1-35-25(27(33)24(19-29)32-18-17-26(30)31-28(32)34)20-36-37(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,24-25,27,33H,20H2,1H3,(H2,30,31,34)/t24-,25+,27-/m0/s1
InChIKeyMRGAZNGILNAVSF-WEWMWRJBSA-N
XLogP0.95
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(1R,2R,3R)-2,4-dihydroxy-1,3-dimethoxybutyl]pyrimidin-2-one
CID 129301961
4-amino-1-[(1R,2R,3S)-1,4-dihydroxy-3-methoxy-2-methylbutyl]pyrimidin-2-one
CID 129301976
propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate
CID 126538890
4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one
CID 175601508
4-amino-1-[1-[(2S)-4-hydroxy-1,3-dimethoxybutan-2-yl]oxyethyl]pyrimidin-2-one
CID 173465411
4-amino-1-(5-hydroxy-4-methoxypentan-2-yl)pyrimidin-2-one
CID 134425665
4-amino-1-(1-methoxy-2-methylsulfanylethyl)pyrimidin-2-one
CID 91162664
4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one
CID 71212015
4-amino-1-[1-[(2R)-1,3-dihydroxybutan-2-yl]oxyethyl]pyrimidin-2-one
CID 70991882
2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid
CID 22737589
4-amino-1-[(Z,1R,5R)-5-hydroxy-1-methoxyhex-3-enyl]pyrimidin-2-one
CID 71171636
2-(4-amino-2-oxopyrimidin-1-yl)propanoic acid
CID 14216904

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile?
The IUPAC name of (2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile (CID 163784328) is (2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile.
What is the SMILES notation for (2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile?
The canonical SMILES for (2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile is CO[C@H](CO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](C#N)n1ccc(N)nc1=O.
What is the InChIKey of (2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile?
The InChIKey is MRGAZNGILNAVSF-WEWMWRJBSA-N. The full InChI is InChI=1S/C28H28N4O4Si/c1-35-25(27(33)24(19-29)32-18-17-26(30)31-28(32)34)20-36-37(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,24-25,27,33H,20H2,1H3,(H2,30,31,34)/t24-,25+,27-/m0/s1.
What are the key properties of (2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile?
(2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile has a molecular weight of 512.64 g/mol, XLogP of 0.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxy-5-triphenylsilyloxypentanenitrile is sourced from PubChem (CID 163784328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).