1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one

C14H22N3O7P — CID 142664760

IUPAC1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one
SMILESO=c1nc(NP2(=O)OCCCCCCO2)ccn1C1COC(CO)O1
InChIInChI=1S/C14H22N3O7P/c18-9-13-21-10-12(24-13)17-6-5-11(15-14(17)19)16-25(20)22-7-3-1-2-4-8-23-25/h5-6,12-13,18H,1-4,7-10H2,(H,15,16,19,20)
InChIKeySFIYUCZSZDKKCV-UHFFFAOYSA-N
MW375.32 g/mol
LogP1.23
Rot. Bonds4

About 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one

1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one (PubChem CID 142664760) has the molecular formula C14H22N3O7P and a molecular weight of 375.32 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one
PubChem CID142664760
Molecular FormulaC14H22N3O7P
Molecular Weight375.32 g/mol
Exact Mass375.12
IUPAC Name1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one
SMILESO=c1nc(NP2(=O)OCCCCCCO2)ccn1C1COC(CO)O1
InChIInChI=1S/C14H22N3O7P/c18-9-13-21-10-12(24-13)17-6-5-11(15-14(17)19)16-25(20)22-7-3-1-2-4-8-23-25/h5-6,12-13,18H,1-4,7-10H2,(H,15,16,19,20)
InChIKeySFIYUCZSZDKKCV-UHFFFAOYSA-N
XLogP1.23
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one
CID 142664759
4-[(dimethylamino)methylamino]-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 10236293
1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea
CID 59035568
4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035833
N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide
CID 59035700
N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide
CID 59035858
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
(1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 59035642
4-(hydroxymethylamino)-1-(1,3-oxathiolan-5-yl)pyrimidin-2-one
CID 69105960
tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
CID 59035831
4-amino-1-[2-(oxan-2-yloxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035820
N-[5-fluoro-1-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]cyclohexanecarboxamide
CID 10172163

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one?
The IUPAC name of 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one (CID 142664760) is 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one is O=c1nc(NP2(=O)OCCCCCCO2)ccn1C1COC(CO)O1.
What is the InChIKey of 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one?
The InChIKey is SFIYUCZSZDKKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3O7P/c18-9-13-21-10-12(24-13)17-6-5-11(15-14(17)19)16-25(20)22-7-3-1-2-4-8-23-25/h5-6,12-13,18H,1-4,7-10H2,(H,15,16,19,20).
What are the key properties of 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one?
1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one has a molecular weight of 375.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one is sourced from PubChem (CID 142664760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).