1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione

C14H25N3O5 — CID 70289496

IUPAC1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILESCCCCCNC[C@@H]1O[C@H](N2CCC(=O)NC2=O)C(O)C1O
InChIInChI=1S/C14H25N3O5/c1-2-3-4-6-15-8-9-11(19)12(20)13(22-9)17-7-5-10(18)16-14(17)21/h9,11-13,15,19-20H,2-8H2,1H3,(H,16,18,21)/t9-,11?,12?,13-/m0/s1
InChIKeyMFYSWHMTTBKUAP-ZIUBGBMXSA-N
MW315.37 g/mol
LogP-0.85
Rot. Bonds7

About 1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione

1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 70289496) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione
PubChem CID70289496
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Name1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILESCCCCCNC[C@@H]1O[C@H](N2CCC(=O)NC2=O)C(O)C1O
InChIInChI=1S/C14H25N3O5/c1-2-3-4-6-15-8-9-11(19)12(20)13(22-9)17-7-5-10(18)16-14(17)21/h9,11-13,15,19-20H,2-8H2,1H3,(H,16,18,21)/t9-,11?,12?,13-/m0/s1
InChIKeyMFYSWHMTTBKUAP-ZIUBGBMXSA-N
XLogP-0.85
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 73449524
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23585887
(2E,4E)-N-[[(2R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(1S,2R)-2-[(1R,2R)-2-[(1R,2R)-2-[(1R,2S)-2-[(E)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]penta-2,4-dienamide
CID 135013173
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 76845224
[(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium
CID 169069440
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]piperazine-2,5-dione
CID 5273526
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one
CID 140575017
[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155923696
2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 156593852
2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
CID 71156791
5-[(hexylamino)methyl]pyrrolidin-2-one
CID 60727785

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione (CID 70289496) is 1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione is CCCCCNC[C@@H]1O[C@H](N2CCC(=O)NC2=O)C(O)C1O.
What is the InChIKey of 1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is MFYSWHMTTBKUAP-ZIUBGBMXSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-2-3-4-6-15-8-9-11(19)12(20)13(22-9)17-7-5-10(18)16-14(17)21/h9,11-13,15,19-20H,2-8H2,1H3,(H,16,18,21)/t9-,11?,12?,13-/m0/s1.
What are the key properties of 1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione?
1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 315.37 g/mol, XLogP of -0.85, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-3,4-dihydroxy-5-[(pentylamino)methyl]oxolan-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 70289496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).