2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one

C24H23ClFN5O4 — CID 171572641

IUPAC2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@]2(F)Cl)c(=O)[nH]1
InChIInChI=1S/C24H23ClFN5O4/c25-24(26)19(34-12-16-9-5-2-6-10-16)17(13-33-11-15-7-3-1-4-8-15)35-22(24)31-14-28-18-20(31)29-23(27)30-21(18)32/h1-10,14,17,19,22H,11-13H2,(H3,27,29,30,32)/t17-,19-,22-,24-/m1/s1
InChIKeyZCVMENFCLQTVCG-PDKZGUECSA-N
MW499.93 g/mol
LogP3.31
Rot. Bonds8

About 2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 171572641) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID171572641
Molecular FormulaC24H23ClFN5O4
Molecular Weight499.93 g/mol
Exact Mass499.14
IUPAC Name2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@]2(F)Cl)c(=O)[nH]1
InChIInChI=1S/C24H23ClFN5O4/c25-24(26)19(34-12-16-9-5-2-6-10-16)17(13-33-11-15-7-3-1-4-8-15)35-22(24)31-14-28-18-20(31)29-23(27)30-21(18)32/h1-10,14,17,19,22H,11-13H2,(H3,27,29,30,32)/t17-,19-,22-,24-/m1/s1
InChIKeyZCVMENFCLQTVCG-PDKZGUECSA-N
XLogP3.31
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 136592208
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane
CID 158477579
2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one
CID 135599081
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992420
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992423
propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992424
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541
[[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-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 137062028
[(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate
CID 135980239
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 163283558

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 171572641) is 2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@]2(F)Cl)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is ZCVMENFCLQTVCG-PDKZGUECSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c25-24(26)19(34-12-16-9-5-2-6-10-16)17(13-33-11-15-7-3-1-4-8-15)35-22(24)31-14-28-18-20(31)29-23(27)30-21(18)32/h1-10,14,17,19,22H,11-13H2,(H3,27,29,30,32)/t17-,19-,22-,24-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 499.93 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 171572641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).