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

C9H15N3O5 — CID 140575017

IUPAC1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one
SMILES[H]/N=C1\CCN([C@@H]2O[C@H](CO)C(O)[C@H]2O)C(=O)N1
InChIInChI=1S/C9H15N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h4,6-8,13-15H,1-3H2,(H2,10,11,16)/t4-,6?,7-,8-/m1/s1
InChIKeySYFKRWNNTRXZPC-RNMRRNDGSA-N
MW245.23 g/mol
LogP-2.18
Rot. Bonds2

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

1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one (PubChem CID 140575017) has the molecular formula C9H15N3O5 and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one
PubChem CID140575017
Molecular FormulaC9H15N3O5
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one
SMILES[H]/N=C1\CCN([C@@H]2O[C@H](CO)C(O)[C@H]2O)C(=O)N1
InChIInChI=1S/C9H15N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h4,6-8,13-15H,1-3H2,(H2,10,11,16)/t4-,6?,7-,8-/m1/s1
InChIKeySYFKRWNNTRXZPC-RNMRRNDGSA-N
XLogP-2.18
TPSA126.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
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]-3-ethynyl-4-imino-1,3-diazinan-2-one
CID 90758649
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4,5-trione
CID 98575508
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate
CID 146673023
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72780510
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 122130033
5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 45074628
6-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 71300405
(2R,3S,4S,5S)-2-(2,3-dihydroindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134128988
methyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 146237741
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
CID 46876343

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one?
The IUPAC name of 1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one (CID 140575017) is 1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one is [H]/N=C1\CCN([C@@H]2O[C@H](CO)C(O)[C@H]2O)C(=O)N1.
What is the InChIKey of 1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one?
The InChIKey is SYFKRWNNTRXZPC-RNMRRNDGSA-N. The full InChI is InChI=1S/C9H15N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h4,6-8,13-15H,1-3H2,(H2,10,11,16)/t4-,6?,7-,8-/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one?
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one has a molecular weight of 245.23 g/mol, XLogP of -2.18, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one is sourced from PubChem (CID 140575017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).