[(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid

C15H19N2O8P — CID 88901948

IUPAC[(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid
SMILESCOC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)C(O)C1OP(C)(=O)O
InChIInChI=1S/C15H19N2O8P/c1-23-8-12-14(25-26(2,21)22)13(18)15(24-12)16-6-5-9-7-10(17(19)20)3-4-11(9)16/h3-7,12-15,18H,8H2,1-2H3,(H,21,22)/t12-,13?,14?,15-/m1/s1
InChIKeyXNUFZXBTIDAJKG-XSCHDIRWSA-N
MW386.30 g/mol
LogP1.65
Rot. Bonds6

About [(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid

[(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid (PubChem CID 88901948) has the molecular formula C15H19N2O8P and a molecular weight of 386.30 g/mol. Its IUPAC name is [(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid
PubChem CID88901948
Molecular FormulaC15H19N2O8P
Molecular Weight386.30 g/mol
Exact Mass386.09
IUPAC Name[(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid
SMILESCOC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)C(O)C1OP(C)(=O)O
InChIInChI=1S/C15H19N2O8P/c1-23-8-12-14(25-26(2,21)22)13(18)15(24-12)16-6-5-9-7-10(17(19)20)3-4-11(9)16/h3-7,12-15,18H,8H2,1-2H3,(H,21,22)/t12-,13?,14?,15-/m1/s1
InChIKeyXNUFZXBTIDAJKG-XSCHDIRWSA-N
XLogP1.65
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitroindol-1-yl)oxolane-3,4-diol
CID 11197152
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-nitroindol-1-yl)oxolane-3,4-diol
CID 14703262
[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid
CID 76783715
[(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58133300
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 155792881
4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
CID 58974560
(3S,4S,6R)-2-(hydroxymethyl)-6-[2-methoxy-4-(5-nitroindol-1-yl)phenoxy]oxane-3,4,5-triol
CID 70933904
bis((2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-nitroindol-1-yl)oxolane-3,4-diol);(2R,3R)-2-ethyl-5-methoxy-3,4-dimethyloxolane;(2R,3R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol;(4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 91417635
[5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate
CID 20980734
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 101108711
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid?
The IUPAC name of [(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid (CID 88901948) is [(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid?
The canonical SMILES for [(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid is COC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)C(O)C1OP(C)(=O)O.
What is the InChIKey of [(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid?
The InChIKey is XNUFZXBTIDAJKG-XSCHDIRWSA-N. The full InChI is InChI=1S/C15H19N2O8P/c1-23-8-12-14(25-26(2,21)22)13(18)15(24-12)16-6-5-9-7-10(17(19)20)3-4-11(9)16/h3-7,12-15,18H,8H2,1-2H3,(H,21,22)/t12-,13?,14?,15-/m1/s1.
What are the key properties of [(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid?
[(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid has a molecular weight of 386.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 88901948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).