2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one

C17H19N5O5 — CID 135409561

IUPAC2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COC2COC(OCc3ccccc3)OC2)c(=O)[nH]1
InChIInChI=1S/C17H19N5O5/c18-16-20-14-13(15(23)21-16)19-9-22(14)10-27-12-7-25-17(26-8-12)24-6-11-4-2-1-3-5-11/h1-5,9,12,17H,6-8,10H2,(H3,18,20,21,23)
InChIKeyGCODFJDGLSJGOG-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.59
Rot. Bonds6

About 2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one

2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one (PubChem CID 135409561) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one
PubChem CID135409561
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COC2COC(OCc3ccccc3)OC2)c(=O)[nH]1
InChIInChI=1S/C17H19N5O5/c18-16-20-14-13(15(23)21-16)19-9-22(14)10-27-12-7-25-17(26-8-12)24-6-11-4-2-1-3-5-11/h1-5,9,12,17H,6-8,10H2,(H3,18,20,21,23)
InChIKeyGCODFJDGLSJGOG-UHFFFAOYSA-N
XLogP0.59
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one
CID 137160826
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)
CID 135446834
2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one
CID 135599081
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135745171
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one
CID 136934425
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one (CID 135409561) is 2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one is Nc1nc2c(ncn2COC2COC(OCc3ccccc3)OC2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one?
The InChIKey is GCODFJDGLSJGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c18-16-20-14-13(15(23)21-16)19-9-22(14)10-27-12-7-25-17(26-8-12)24-6-11-4-2-1-3-5-11/h1-5,9,12,17H,6-8,10H2,(H3,18,20,21,23).
What are the key properties of 2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one?
2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one has a molecular weight of 373.37 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135409561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).