(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol

C18H20N6O5 — CID 66830952

IUPAC(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol
SMILESCC(c1ccccc1[N+](=O)[O-])[C@]1(n2cnc3c(N)ncnc32)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C18H20N6O5/c1-10(11-4-2-3-5-12(11)24(27)28)18(6-13(26)14(7-25)29-18)23-9-22-15-16(19)20-8-21-17(15)23/h2-5,8-10,13-14,25-26H,6-7H2,1H3,(H2,19,20,21)/t10?,13-,14+,18-/m0/s1
InChIKeyAIQBHZGPPYYBBT-UVGIOEAGSA-N
MW400.40 g/mol
LogP0.92
Rot. Bonds5

About (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol

(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol (PubChem CID 66830952) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol
PubChem CID66830952
Molecular FormulaC18H20N6O5
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol
SMILESCC(c1ccccc1[N+](=O)[O-])[C@]1(n2cnc3c(N)ncnc32)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C18H20N6O5/c1-10(11-4-2-3-5-12(11)24(27)28)18(6-13(26)14(7-25)29-18)23-9-22-15-16(19)20-8-21-17(15)23/h2-5,8-10,13-14,25-26H,6-7H2,1H3,(H2,19,20,21)/t10?,13-,14+,18-/m0/s1
InChIKeyAIQBHZGPPYYBBT-UVGIOEAGSA-N
XLogP0.92
TPSA162.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2R,3S,5S)-5-(6-aminopurin-9-yl)-5-[butyl(dimethyl)silyl]-2-(hydroxymethyl)oxolan-3-ol
CID 67780261
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol
CID 70869217
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 153400873
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol
CID 68960926
disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate
CID 171375487
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol?
The IUPAC name of (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol (CID 66830952) is (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol is CC(c1ccccc1[N+](=O)[O-])[C@]1(n2cnc3c(N)ncnc32)C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol?
The InChIKey is AIQBHZGPPYYBBT-UVGIOEAGSA-N. The full InChI is InChI=1S/C18H20N6O5/c1-10(11-4-2-3-5-12(11)24(27)28)18(6-13(26)14(7-25)29-18)23-9-22-15-16(19)20-8-21-17(15)23/h2-5,8-10,13-14,25-26H,6-7H2,1H3,(H2,19,20,21)/t10?,13-,14+,18-/m0/s1.
What are the key properties of (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol?
(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol has a molecular weight of 400.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-[1-(2-nitrophenyl)ethyl]oxolan-3-ol is sourced from PubChem (CID 66830952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).