4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one

C12H23N5O5 — CID 70973153

IUPAC4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one
SMILESCONNC(C)(CO)[C@@H](CO)OC(C)n1ccc(N)nc1=O
InChIInChI=1S/C12H23N5O5/c1-8(17-5-4-10(13)14-11(17)20)22-9(6-18)12(2,7-19)15-16-21-3/h4-5,8-9,15-16,18-19H,6-7H2,1-3H3,(H2,13,14,20)/t8?,9-,12?/m1/s1
InChIKeyXHHXXLKWSULSLE-NBBOBHDQSA-N
MW317.35 g/mol
LogP-1.87
Rot. Bonds9

About 4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one

4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one (PubChem CID 70973153) has the molecular formula C12H23N5O5 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one
PubChem CID70973153
Molecular FormulaC12H23N5O5
Molecular Weight317.35 g/mol
Exact Mass317.17
IUPAC Name4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one
SMILESCONNC(C)(CO)[C@@H](CO)OC(C)n1ccc(N)nc1=O
InChIInChI=1S/C12H23N5O5/c1-8(17-5-4-10(13)14-11(17)20)22-9(6-18)12(2,7-19)15-16-21-3/h4-5,8-9,15-16,18-19H,6-7H2,1-3H3,(H2,13,14,20)/t8?,9-,12?/m1/s1
InChIKeyXHHXXLKWSULSLE-NBBOBHDQSA-N
XLogP-1.87
TPSA143.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one (CID 70973153) is 4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one is CONNC(C)(CO)[C@@H](CO)OC(C)n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one?
The InChIKey is XHHXXLKWSULSLE-NBBOBHDQSA-N. The full InChI is InChI=1S/C12H23N5O5/c1-8(17-5-4-10(13)14-11(17)20)22-9(6-18)12(2,7-19)15-16-21-3/h4-5,8-9,15-16,18-19H,6-7H2,1-3H3,(H2,13,14,20)/t8?,9-,12?/m1/s1.
What are the key properties of 4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one?
4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one has a molecular weight of 317.35 g/mol, XLogP of -1.87, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[1-[(2S)-1,4-dihydroxy-3-(2-methoxyhydrazinyl)-3-methylbutan-2-yl]oxyethyl]pyrimidin-2-one is sourced from PubChem (CID 70973153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).