1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C25H29N3O6 — CID 129256635

IUPAC1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2O[C@](CO)(COCc3ccccc3)C(OCc3ccccc3)C2N)c(=O)[nH]c1=O
InChIInChI=1S/C25H29N3O6/c1-17-12-28(24(31)27-22(17)30)23-20(26)21(33-14-19-10-6-3-7-11-19)25(15-29,34-23)16-32-13-18-8-4-2-5-9-18/h2-12,20-21,23,29H,13-16,26H2,1H3,(H,27,30,31)/t20?,21?,23?,25-/m1/s1
InChIKeyKYERERPWLBZHND-VMYIKBTFSA-N
MW467.52 g/mol
LogP1.23
Rot. Bonds9

About 1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 129256635) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID129256635
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2O[C@](CO)(COCc3ccccc3)C(OCc3ccccc3)C2N)c(=O)[nH]c1=O
InChIInChI=1S/C25H29N3O6/c1-17-12-28(24(31)27-22(17)30)23-20(26)21(33-14-19-10-6-3-7-11-19)25(15-29,34-23)16-32-13-18-8-4-2-5-9-18/h2-12,20-21,23,29H,13-16,26H2,1H3,(H,27,30,31)/t20?,21?,23?,25-/m1/s1
InChIKeyKYERERPWLBZHND-VMYIKBTFSA-N
XLogP1.23
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 56930951
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 135235523
5-methyl-1-[7-phenylmethoxy-1-(phenylmethoxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]pyrimidine-2,4-dione
CID 144905845
(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
5-methyl-1-[(1R,3R,5R,7S)-7-phenylmethoxy-5-(phenylmethoxyamino)-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 101491642
1-[(2R,3R,5S)-5-ethyl-3-hydroxy-4-phenylmethoxy-5-propyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5S)-5-ethyl-3-methyl-4-phenylmethoxy-5-propyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 160579516
methyl (2R,3S,4R,5R)-4-acetamido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate
CID 71530006
5-fluoro-1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068630
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate
CID 10940958

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 129256635) is 1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2O[C@](CO)(COCc3ccccc3)C(OCc3ccccc3)C2N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KYERERPWLBZHND-VMYIKBTFSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-17-12-28(24(31)27-22(17)30)23-20(26)21(33-14-19-10-6-3-7-11-19)25(15-29,34-23)16-32-13-18-8-4-2-5-9-18/h2-12,20-21,23,29H,13-16,26H2,1H3,(H,27,30,31)/t20?,21?,23?,25-/m1/s1.
What are the key properties of 1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 467.52 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 129256635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).