1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one

C12H19N3O4 — CID 169190428

IUPAC1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one
SMILES[H]/N=C1\C=CN([C@@H]2O[C@](C)(CO)[C@@H](O)[C@@H]2C)CC(=O)N1
InChIInChI=1S/C12H19N3O4/c1-7-10(18)12(2,6-16)19-11(7)15-4-3-8(13)14-9(17)5-15/h3-4,7,10-11,16,18H,5-6H2,1-2H3,(H2,13,14,17)/t7-,10-,11+,12+/m0/s1
InChIKeyNRPFPBHQUJQMBA-CWPPHPDTSA-N
MW269.30 g/mol
LogP-0.99
Rot. Bonds2

About 1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one

1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one (PubChem CID 169190428) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one
PubChem CID169190428
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one
SMILES[H]/N=C1\C=CN([C@@H]2O[C@](C)(CO)[C@@H](O)[C@@H]2C)CC(=O)N1
InChIInChI=1S/C12H19N3O4/c1-7-10(18)12(2,6-16)19-11(7)15-4-3-8(13)14-9(17)5-15/h3-4,7,10-11,16,18H,5-6H2,1-2H3,(H2,13,14,17)/t7-,10-,11+,12+/m0/s1
InChIKeyNRPFPBHQUJQMBA-CWPPHPDTSA-N
XLogP-0.99
TPSA105.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one
CID 146849869
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 122488489
4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one
CID 176684581
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 167690170
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 135976404
(2S,3S,4S,5R)-2-fluoro-2-(hydroxymethyl)-5-(6-imino-4,5-dihydro-1H-purin-9-yl)-4-methyloxolan-3-ol
CID 176541984
1-[3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 123410725
(1R,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-4'-imino-3-propylspiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one
CID 147650638
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-6-methylpyrimidin-2-one
CID 67217143

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one?
The IUPAC name of 1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one (CID 169190428) is 1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one?
The canonical SMILES for 1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one is [H]/N=C1\C=CN([C@@H]2O[C@](C)(CO)[C@@H](O)[C@@H]2C)CC(=O)N1.
What is the InChIKey of 1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one?
The InChIKey is NRPFPBHQUJQMBA-CWPPHPDTSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7-10(18)12(2,6-16)19-11(7)15-4-3-8(13)14-9(17)5-15/h3-4,7,10-11,16,18H,5-6H2,1-2H3,(H2,13,14,17)/t7-,10-,11+,12+/m0/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one?
1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one has a molecular weight of 269.30 g/mol, XLogP of -0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one is sourced from PubChem (CID 169190428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).