[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid

C32H58N5O6P — CID 170681796

IUPAC[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCCCCCCCCCCCCCCCCOC1[C@@H](OP(=O)(O)C(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C32H58N5O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40-29-28(43-44(38,39)25(4)5)26(21-41-24(2)3)42-32(29)37-23-36-27-30(33)34-22-35-31(27)37/h22-26,28-29,32H,6-21H2,1-5H3,(H,38,39)(H2,33,34,35)/t26-,28+,29?,32-/m1/s1
InChIKeyITBYVXLQFRZVLH-NIVRKVJZSA-N
MW639.82 g/mol
LogP7.58
Rot. Bonds23

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 170681796) has the molecular formula C32H58N5O6P and a molecular weight of 639.82 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
PubChem CID170681796
Molecular FormulaC32H58N5O6P
Molecular Weight639.82 g/mol
Exact Mass639.41
IUPAC Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCCCCCCCCCCCCCCCCOC1[C@@H](OP(=O)(O)C(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C32H58N5O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40-29-28(43-44(38,39)25(4)5)26(21-41-24(2)3)42-32(29)37-23-36-27-30(33)34-22-35-31(27)37/h22-26,28-29,32H,6-21H2,1-5H3,(H,38,39)(H2,33,34,35)/t26-,28+,29?,32-/m1/s1
InChIKeyITBYVXLQFRZVLH-NIVRKVJZSA-N
XLogP7.58
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 174019619
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol
CID 162505491
ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine
CID 177191746
[(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,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 118661634
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174305704
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate
CID 23238641
tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid
CID 166589389
9-[4-methoxy-3-(2-methoxyethoxy)-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 76759659

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid (CID 170681796) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid is CCCCCCCCCCCCCCCCOC1[C@@H](OP(=O)(O)C(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The InChIKey is ITBYVXLQFRZVLH-NIVRKVJZSA-N. The full InChI is InChI=1S/C32H58N5O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40-29-28(43-44(38,39)25(4)5)26(21-41-24(2)3)42-32(29)37-23-36-27-30(33)34-22-35-31(27)37/h22-26,28-29,32H,6-21H2,1-5H3,(H,38,39)(H2,33,34,35)/t26-,28+,29?,32-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 639.82 g/mol, XLogP of 7.58, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 170681796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).