1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one

C11H15N3O5 — CID 90758649

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one
SMILES[H]/N=C1\CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1C#C
InChIInChI=1S/C11H15N3O5/c1-2-13-7(12)3-4-14(11(13)18)10-9(17)8(16)6(5-15)19-10/h1,6,8-10,12,15-17H,3-5H2/b12-7+/t6-,8-,9-,10-/m1/s1
InChIKeyQNYGZEJOLBOKPL-WKZDHRHPSA-N
MW269.26 g/mol
LogP-1.88
Rot. Bonds2

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one (PubChem CID 90758649) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one
PubChem CID90758649
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one
SMILES[H]/N=C1\CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1C#C
InChIInChI=1S/C11H15N3O5/c1-2-13-7(12)3-4-14(11(13)18)10-9(17)8(16)6(5-15)19-10/h1,6,8-10,12,15-17H,3-5H2/b12-7+/t6-,8-,9-,10-/m1/s1
InChIKeyQNYGZEJOLBOKPL-WKZDHRHPSA-N
XLogP-1.88
TPSA117.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one
CID 140575017
1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate
CID 146673023
(2R,3S,4S,5S)-2-(2,3-dihydroindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134128988
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidine-2,5-dione
CID 175151629
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4,5-trione
CID 98575508
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
CID 46876343
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol
CID 134246897
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 59649572
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]piperazine-2,5-dione
CID 5273526
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14331213

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one (CID 90758649) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one is [H]/N=C1\CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1C#C.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one?
The InChIKey is QNYGZEJOLBOKPL-WKZDHRHPSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-2-13-7(12)3-4-14(11(13)18)10-9(17)8(16)6(5-15)19-10/h1,6,8-10,12,15-17H,3-5H2/b12-7+/t6-,8-,9-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one has a molecular weight of 269.26 g/mol, XLogP of -1.88, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethynyl-4-imino-1,3-diazinan-2-one is sourced from PubChem (CID 90758649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).