4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C21H41N3O5Si2 — CID 58763546

IUPAC4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C21H41N3O5Si2/c1-20(2,3)30(7,8)28-16-14(13-25)27-18(24-12-11-15(22)23-19(24)26)17(16)29-31(9,10)21(4,5)6/h11-12,14,16-18,25H,13H2,1-10H3,(H2,22,23,26)/t14-,16-,17+,18-/m1/s1
InChIKeyBUXPAKUSVYSXKP-NRSFXHEJSA-N
MW471.75 g/mol
LogP3.50
Rot. Bonds6

About 4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 58763546) has the molecular formula C21H41N3O5Si2 and a molecular weight of 471.75 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID58763546
Molecular FormulaC21H41N3O5Si2
Molecular Weight471.75 g/mol
Exact Mass471.26
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C21H41N3O5Si2/c1-20(2,3)30(7,8)28-16-14(13-25)27-18(24-12-11-15(22)23-19(24)26)17(16)29-31(9,10)21(4,5)6/h11-12,14,16-18,25H,13H2,1-10H3,(H2,22,23,26)/t14-,16-,17+,18-/m1/s1
InChIKeyBUXPAKUSVYSXKP-NRSFXHEJSA-N
XLogP3.50
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.75
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 140810780
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
4-amino-1-[(3R,4S,5R)-4-hydroperoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 168918898
4-amino-1-[3-[ethyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10404320
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169066976
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169173352
2-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]guanidine
CID 164756349
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 58763546) is 4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is BUXPAKUSVYSXKP-NRSFXHEJSA-N. The full InChI is InChI=1S/C21H41N3O5Si2/c1-20(2,3)30(7,8)28-16-14(13-25)27-18(24-12-11-15(22)23-19(24)26)17(16)29-31(9,10)21(4,5)6/h11-12,14,16-18,25H,13H2,1-10H3,(H2,22,23,26)/t14-,16-,17+,18-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 471.75 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 58763546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).