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

C22H30N3O7P — CID 142664759

IUPAC1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one
SMILESO=c1nc(NP2(=O)OCCCCCCCC(c3ccccc3)O2)ccn1C1COC(CO)O1
InChIInChI=1S/C22H30N3O7P/c26-15-21-29-16-20(31-21)25-13-12-19(23-22(25)27)24-33(28)30-14-8-3-1-2-7-11-18(32-33)17-9-5-4-6-10-17/h4-6,9-10,12-13,18,20-21,26H,1-3,7-8,11,14-16H2,(H,23,24,27,28)
InChIKeyXUFORNGCMOGQSO-UHFFFAOYSA-N
MW479.47 g/mol
LogP3.76
Rot. Bonds5

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

1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one (PubChem CID 142664759) has the molecular formula C22H30N3O7P and a molecular weight of 479.47 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one
PubChem CID142664759
Molecular FormulaC22H30N3O7P
Molecular Weight479.47 g/mol
Exact Mass479.18
IUPAC Name1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one
SMILESO=c1nc(NP2(=O)OCCCCCCCC(c3ccccc3)O2)ccn1C1COC(CO)O1
InChIInChI=1S/C22H30N3O7P/c26-15-21-29-16-20(31-21)25-13-12-19(23-22(25)27)24-33(28)30-14-8-3-1-2-7-11-18(32-33)17-9-5-4-6-10-17/h4-6,9-10,12-13,18,20-21,26H,1-3,7-8,11,14-16H2,(H,23,24,27,28)
InChIKeyXUFORNGCMOGQSO-UHFFFAOYSA-N
XLogP3.76
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one?
The IUPAC name of 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) is 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one is O=c1nc(NP2(=O)OCCCCCCCC(c3ccccc3)O2)ccn1C1COC(CO)O1.
What is the InChIKey of 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one?
The InChIKey is XUFORNGCMOGQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N3O7P/c26-15-21-29-16-20(31-21)25-13-12-19(23-22(25)27)24-33(28)30-14-8-3-1-2-7-11-18(32-33)17-9-5-4-6-10-17/h4-6,9-10,12-13,18,20-21,26H,1-3,7-8,11,14-16H2,(H,23,24,27,28).
What are the key properties of 1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one?
1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one has a molecular weight of 479.47 g/mol, XLogP of 3.76, 5 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-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one is sourced from PubChem (CID 142664759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).