4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one

C8H12N3O4P — CID 170568219

IUPAC4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one
SMILESNc1ccn(CC2COP(O)CO2)c(=O)n1
InChIInChI=1S/C8H12N3O4P/c9-7-1-2-11(8(12)10-7)3-6-4-15-16(13)5-14-6/h1-2,6,13H,3-5H2,(H2,9,10,12)
InChIKeyYZUYUGOJFOACCV-UHFFFAOYSA-N
MW245.17 g/mol
LogP-0.50
Rot. Bonds2

About 4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one

4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one (PubChem CID 170568219) has the molecular formula C8H12N3O4P and a molecular weight of 245.17 g/mol. Its IUPAC name is 4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one
PubChem CID170568219
Molecular FormulaC8H12N3O4P
Molecular Weight245.17 g/mol
Exact Mass245.06
IUPAC Name4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one
SMILESNc1ccn(CC2COP(O)CO2)c(=O)n1
InChIInChI=1S/C8H12N3O4P/c9-7-1-2-11(8(12)10-7)3-6-4-15-16(13)5-14-6/h1-2,6,13H,3-5H2,(H2,9,10,12)
InChIKeyYZUYUGOJFOACCV-UHFFFAOYSA-N
XLogP-0.50
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl]pyrimidin-2-one
CID 23263317
[5-[(4-amino-2-oxopyrimidin-1-yl)methyl]oxolan-2-yl]-methylphosphinic acid
CID 59942649
ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 3006314
2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate
CID 16659103
2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid
CID 135336769
4-amino-1-(3-fluoro-2-hydroxypropyl)pyrimidin-2-one
CID 10419944
4-amino-1-(3-aminoprop-2-enyl)pyrimidin-2-one
CID 69107893
4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one
CID 19363567
methyl (2R)-2-amino-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate
CID 57401072
pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate;sulfane
CID 158276277
pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate
CID 142433108
4-amino-1-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]pyrimidin-2-one
CID 70453776

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one (CID 170568219) is 4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one is Nc1ccn(CC2COP(O)CO2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one?
The InChIKey is YZUYUGOJFOACCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N3O4P/c9-7-1-2-11(8(12)10-7)3-6-4-15-16(13)5-14-6/h1-2,6,13H,3-5H2,(H2,9,10,12).
What are the key properties of 4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one?
4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one has a molecular weight of 245.17 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one is sourced from PubChem (CID 170568219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).