[(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol

C20H22F2N8O5 — CID 154620995

IUPAC[(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol
SMILESCOCC(F)(F)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CO)O[C@H]1n1cnc2c(OCc3ccccc3)nc(N)nc21
InChIInChI=1S/C20H22F2N8O5/c1-32-9-20(21,22)35-15-13(28-29-24)12(7-31)34-18(15)30-10-25-14-16(30)26-19(23)27-17(14)33-8-11-5-3-2-4-6-11/h2-6,10,12-13,15,18,31H,7-9H2,1H3,(H2,23,26,27)/t12-,13-,15-,18-/m1/s1
InChIKeyMHGILUDTNPONKK-HOPMXRPOSA-N
MW492.44 g/mol
LogP2.18
Rot. Bonds10

About [(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol

[(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol (PubChem CID 154620995) has the molecular formula C20H22F2N8O5 and a molecular weight of 492.44 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol
PubChem CID154620995
Molecular FormulaC20H22F2N8O5
Molecular Weight492.44 g/mol
Exact Mass492.17
IUPAC Name[(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol
SMILESCOCC(F)(F)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CO)O[C@H]1n1cnc2c(OCc3ccccc3)nc(N)nc21
InChIInChI=1S/C20H22F2N8O5/c1-32-9-20(21,22)35-15-13(28-29-24)12(7-31)34-18(15)30-10-25-14-16(30)26-19(23)27-17(14)33-8-11-5-3-2-4-6-11/h2-6,10,12-13,15,18,31H,7-9H2,1H3,(H2,23,26,27)/t12-,13-,15-,18-/m1/s1
InChIKeyMHGILUDTNPONKK-HOPMXRPOSA-N
XLogP2.18
TPSA175.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 154620989
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-amine
CID 90323864
(2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 14769087
9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine
CID 159821050
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90445106
5-(2-amino-6-phenylmethoxypurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 142675437
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 118550453

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol (CID 154620995) is [(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol is COCC(F)(F)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CO)O[C@H]1n1cnc2c(OCc3ccccc3)nc(N)nc21.
What is the InChIKey of [(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol?
The InChIKey is MHGILUDTNPONKK-HOPMXRPOSA-N. The full InChI is InChI=1S/C20H22F2N8O5/c1-32-9-20(21,22)35-15-13(28-29-24)12(7-31)34-18(15)30-10-25-14-16(30)26-19(23)27-17(14)33-8-11-5-3-2-4-6-11/h2-6,10,12-13,15,18,31H,7-9H2,1H3,(H2,23,26,27)/t12-,13-,15-,18-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol?
[(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol has a molecular weight of 492.44 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol is sourced from PubChem (CID 154620995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).