1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione

C12H17N3O5 — CID 57295444

IUPAC1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione
SMILES[H]/N=C/CCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c13-3-1-2-7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10/h3,5,8-10,13,16-17H,1-2,4,6H2,(H,14,18,19)/b13-3+/t8?,9-,10-/m0/s1
InChIKeyMCNBHCGEXMVHTG-DJNMRXLESA-N
MW283.28 g/mol
LogP-1.24
Rot. Bonds5

About 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione

1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione (PubChem CID 57295444) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione
PubChem CID57295444
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione
SMILES[H]/N=C/CCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c13-3-1-2-7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10/h3,5,8-10,13,16-17H,1-2,4,6H2,(H,14,18,19)/b13-3+/t8?,9-,10-/m0/s1
InChIKeyMCNBHCGEXMVHTG-DJNMRXLESA-N
XLogP-1.24
TPSA128.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
5-(5-fluoropentyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 44568894
5-(diethylaminomethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 131885942
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
5-(ethoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90863231
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340
5-(ethylsulfanylmethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6481569
5-(cyclopropylselanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 140614758
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(propan-2-ylselanylmethyl)pyrimidine-2,4-dione
CID 140614756

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione (CID 57295444) is 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione is [H]/N=C/CCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione?
The InChIKey is MCNBHCGEXMVHTG-DJNMRXLESA-N. The full InChI is InChI=1S/C12H17N3O5/c13-3-1-2-7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10/h3,5,8-10,13,16-17H,1-2,4,6H2,(H,14,18,19)/b13-3+/t8?,9-,10-/m0/s1.
What are the key properties of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione?
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione has a molecular weight of 283.28 g/mol, XLogP of -1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iminopropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 57295444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).