4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C29H40N3O7PSi — CID 10722307

IUPAC4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCCOP(=O)(OCC)[C@@]1(O)C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40N3O7PSi/c1-6-36-40(35,37-7-2)29(34)20-26(32-19-18-25(30)31-27(32)33)39-24(29)21-38-41(28(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-19,24,26,34H,6-7,20-21H2,1-5H3,(H2,30,31,33)/t24-,26-,29+/m1/s1
InChIKeyPUPXWTIEPFPFTB-YPZXTKLSSA-N
MW601.71 g/mol
LogP3.64
Rot. Bonds11

About 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 10722307) has the molecular formula C29H40N3O7PSi and a molecular weight of 601.71 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID10722307
Molecular FormulaC29H40N3O7PSi
Molecular Weight601.71 g/mol
Exact Mass601.24
IUPAC Name4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCCOP(=O)(OCC)[C@@]1(O)C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40N3O7PSi/c1-6-36-40(35,37-7-2)29(34)20-26(32-19-18-25(30)31-27(32)33)39-24(29)21-38-41(28(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-19,24,26,34H,6-7,20-21H2,1-5H3,(H2,30,31,33)/t24-,26-,29+/m1/s1
InChIKeyPUPXWTIEPFPFTB-YPZXTKLSSA-N
XLogP3.64
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 150696636
4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 10580719
4-amino-1-[(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one
CID 70284737
4-amino-1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 25062015
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175861631
4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate
CID 10032690
[(3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyl-1,2-oxazolidin-3-yl]methyl diethyl phosphate
CID 11337402
4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22881112
[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid
CID 14755650
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 10255748
tert-butyl-[[(2R,5R)-5-(diethoxyphosphorylmethoxy)oxolan-2-yl]methoxy]-diphenylsilane
CID 59795858
4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one
CID 18345846

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 10722307) is 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one is CCOP(=O)(OCC)[C@@]1(O)C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is PUPXWTIEPFPFTB-YPZXTKLSSA-N. The full InChI is InChI=1S/C29H40N3O7PSi/c1-6-36-40(35,37-7-2)29(34)20-26(32-19-18-25(30)31-27(32)33)39-24(29)21-38-41(28(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-19,24,26,34H,6-7,20-21H2,1-5H3,(H2,30,31,33)/t24-,26-,29+/m1/s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 601.71 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 10722307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).