2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one

C22H31N5O4 — CID 135745171

IUPAC2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
SMILESCCCCCCOCC(COCc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H31N5O4/c1-2-3-4-8-11-29-13-18(14-30-12-17-9-6-5-7-10-17)31-16-27-15-24-19-20(27)25-22(23)26-21(19)28/h5-7,9-10,15,18H,2-4,8,11-14,16H2,1H3,(H3,23,25,26,28)
InChIKeyHDZQODJRRDNPEB-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.86
Rot. Bonds14

About 2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one

2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one (PubChem CID 135745171) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
PubChem CID135745171
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
SMILESCCCCCCOCC(COCc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H31N5O4/c1-2-3-4-8-11-29-13-18(14-30-12-17-9-6-5-7-10-17)31-16-27-15-24-19-20(27)25-22(23)26-21(19)28/h5-7,9-10,15,18H,2-4,8,11-14,16H2,1H3,(H3,23,25,26,28)
InChIKeyHDZQODJRRDNPEB-UHFFFAOYSA-N
XLogP2.86
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 135997662
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid
CID 135545962
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid
CID 137248151
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate
CID 135487859
2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid
CID 159283507
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 136693302
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one (CID 135745171) is 2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one is CCCCCCOCC(COCc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The InChIKey is HDZQODJRRDNPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-2-3-4-8-11-29-13-18(14-30-12-17-9-6-5-7-10-17)31-16-27-15-24-19-20(27)25-22(23)26-21(19)28/h5-7,9-10,15,18H,2-4,8,11-14,16H2,1H3,(H3,23,25,26,28).
What are the key properties of 2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one?
2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one has a molecular weight of 429.52 g/mol, XLogP of 2.86, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135745171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).