[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate

C16H23N5O6 — CID 139791374

IUPAC[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate
SMILES[2H]CC(C)(C)C(=O)O[C@H]1[C@H](O)C(n2cnc3c(OC)nc(N)nc32)O[C@@H]1CO
InChIInChI=1S/C16H23N5O6/c1-16(2,3)14(24)27-10-7(5-22)26-13(9(10)23)21-6-18-8-11(21)19-15(17)20-12(8)25-4/h6-7,9-10,13,22-23H,5H2,1-4H3,(H2,17,19,20)/t7-,9+,10-,13?/m1/s1/i1D
InChIKeyUKDCAFYGJKTPMQ-CQSIASFNSA-N
MW382.40 g/mol
LogP-0.37
Rot. Bonds4

About [(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate

[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate (PubChem CID 139791374) has the molecular formula C16H23N5O6 and a molecular weight of 382.40 g/mol. Its IUPAC name is [(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate
PubChem CID139791374
Molecular FormulaC16H23N5O6
Molecular Weight382.40 g/mol
Exact Mass382.17
IUPAC Name[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate
SMILES[2H]CC(C)(C)C(=O)O[C@H]1[C@H](O)C(n2cnc3c(OC)nc(N)nc32)O[C@@H]1CO
InChIInChI=1S/C16H23N5O6/c1-16(2,3)14(24)27-10-7(5-22)26-13(9(10)23)21-6-18-8-11(21)19-15(17)20-12(8)25-4/h6-7,9-10,13,22-23H,5H2,1-4H3,(H2,17,19,20)/t7-,9+,10-,13?/m1/s1/i1D
InChIKeyUKDCAFYGJKTPMQ-CQSIASFNSA-N
XLogP-0.37
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(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
(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
CID 154011880
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 146606599
[5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxophosphanium
CID 123760627
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90445106
[1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 122592772
methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate
CID 23253560
[1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
CID 118650056

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate (CID 139791374) is [(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate is [2H]CC(C)(C)C(=O)O[C@H]1[C@H](O)C(n2cnc3c(OC)nc(N)nc32)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate?
The InChIKey is UKDCAFYGJKTPMQ-CQSIASFNSA-N. The full InChI is InChI=1S/C16H23N5O6/c1-16(2,3)14(24)27-10-7(5-22)26-13(9(10)23)21-6-18-8-11(21)19-15(17)20-12(8)25-4/h6-7,9-10,13,22-23H,5H2,1-4H3,(H2,17,19,20)/t7-,9+,10-,13?/m1/s1/i1D.
What are the key properties of [(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate?
[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate has a molecular weight of 382.40 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate is sourced from PubChem (CID 139791374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).