tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid

C18H31N6O6P — CID 166589389

IUPACtert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid
SMILESCOC1[C@@H](OP(=O)(O)C(C)(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C18H31N6O6P/c1-9(2)28-7-10-12(30-31(25,26)18(3,4)5)13(27-6)16(29-10)24-8-21-11-14(19)22-17(20)23-15(11)24/h8-10,12-13,16H,7H2,1-6H3,(H,25,26)(H4,19,20,22,23)/t10-,12+,13?,16-/m1/s1
InChIKeyCPMABCYPZSOHPL-QEFZCKDJSA-N
MW458.46 g/mol
LogP1.70
Rot. Bonds7

About tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid

tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid (PubChem CID 166589389) has the molecular formula C18H31N6O6P and a molecular weight of 458.46 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid.

Molecular Properties

Compound Nametert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid
PubChem CID166589389
Molecular FormulaC18H31N6O6P
Molecular Weight458.46 g/mol
Exact Mass458.20
IUPAC Nametert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid
SMILESCOC1[C@@H](OP(=O)(O)C(C)(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C18H31N6O6P/c1-9(2)28-7-10-12(30-31(25,26)18(3,4)5)13(27-6)16(29-10)24-8-21-11-14(19)22-17(20)23-15(11)24/h8-10,12-13,16H,7H2,1-6H3,(H,25,26)(H4,19,20,22,23)/t10-,12+,13?,16-/m1/s1
InChIKeyCPMABCYPZSOHPL-QEFZCKDJSA-N
XLogP1.70
TPSA169.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine
CID 166589377
[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
CID 177366134
[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 176598654
(2R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 67642663
(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 90346189
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 170681796
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid
CID 167019035
9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine
CID 137194165
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
[1-[[5-[6-amino-2-(trifluoromethyl)purin-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 123823279
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
CID 177096456
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid?
The IUPAC name of tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid (CID 166589389) is tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid.
What is the SMILES notation for tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid?
The canonical SMILES for tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid is COC1[C@@H](OP(=O)(O)C(C)(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(N)nc(N)nc21.
What is the InChIKey of tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid?
The InChIKey is CPMABCYPZSOHPL-QEFZCKDJSA-N. The full InChI is InChI=1S/C18H31N6O6P/c1-9(2)28-7-10-12(30-31(25,26)18(3,4)5)13(27-6)16(29-10)24-8-21-11-14(19)22-17(20)23-15(11)24/h8-10,12-13,16H,7H2,1-6H3,(H,25,26)(H4,19,20,22,23)/t10-,12+,13?,16-/m1/s1.
What are the key properties of tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid?
tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid has a molecular weight of 458.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid is sourced from PubChem (CID 166589389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).