2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one

C18H21N5O4 — CID 169190541

IUPAC2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC[C@@]1(COCc2ccccc2)CC(O)C(n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C18H21N5O4/c1-18(9-26-8-11-5-3-2-4-6-11)7-12(24)16(27-18)23-10-20-13-14(23)21-17(19)22-15(13)25/h2-6,10,12,16,24H,7-9H2,1H3,(H3,19,21,22,25)/t12?,16?,18-/m0/s1
InChIKeyVWIKRIDJEILERG-JIJFEZTESA-N
MW371.40 g/mol
LogP0.96
Rot. Bonds5

About 2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 169190541) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID169190541
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC[C@@]1(COCc2ccccc2)CC(O)C(n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C18H21N5O4/c1-18(9-26-8-11-5-3-2-4-6-11)7-12(24)16(27-18)23-10-20-13-14(23)21-17(19)22-15(13)25/h2-6,10,12,16,24H,7-9H2,1H3,(H3,19,21,22,25)/t12?,16?,18-/m0/s1
InChIKeyVWIKRIDJEILERG-JIJFEZTESA-N
XLogP0.96
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenylphenyl)methoxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 137123677
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328
2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one
CID 135599081
2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 143605619
propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 154999074
2-amino-9-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137277013
2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135436161
[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873669
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 171572641
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 169190541) is 2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one is C[C@@]1(COCc2ccccc2)CC(O)C(n2cnc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of 2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is VWIKRIDJEILERG-JIJFEZTESA-N. The full InChI is InChI=1S/C18H21N5O4/c1-18(9-26-8-11-5-3-2-4-6-11)7-12(24)16(27-18)23-10-20-13-14(23)21-17(19)22-15(13)25/h2-6,10,12,16,24H,7-9H2,1H3,(H3,19,21,22,25)/t12?,16?,18-/m0/s1.
What are the key properties of 2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 371.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 169190541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).