N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide

C21H31N8O4P — CID 59646319

IUPACN-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide
SMILES[3H]POCC1OC(n2cnc3c(NCCCCCCNC(=O)Cc4cnc[nH]4)ncnc32)CC1O
InChIInChI=1S/C21H31N8O4P/c30-15-8-18(33-16(15)10-32-34)29-13-28-19-20(26-12-27-21(19)29)24-6-4-2-1-3-5-23-17(31)7-14-9-22-11-25-14/h9,11-13,15-16,18,30H,1-8,10,34H2,(H,22,25)(H,23,31)(H,24,26,27)/i34T
InChIKeyUSAILJKHEAUECF-MAPKKUNKSA-N
MW492.51 g/mol
LogP1.34
Rot. Bonds14

About N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide

N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide (PubChem CID 59646319) has the molecular formula C21H31N8O4P and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide
PubChem CID59646319
Molecular FormulaC21H31N8O4P
Molecular Weight492.51 g/mol
Exact Mass492.23
IUPAC NameN-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide
SMILES[3H]POCC1OC(n2cnc3c(NCCCCCCNC(=O)Cc4cnc[nH]4)ncnc32)CC1O
InChIInChI=1S/C21H31N8O4P/c30-15-8-18(33-16(15)10-32-34)29-13-28-19-20(26-12-27-21(19)29)24-6-4-2-1-3-5-23-17(31)7-14-9-22-11-25-14/h9,11-13,15-16,18,30H,1-8,10,34H2,(H,22,25)(H,23,31)(H,24,26,27)/i34T
InChIKeyUSAILJKHEAUECF-MAPKKUNKSA-N
XLogP1.34
TPSA152.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 51.34
H-Bond Donors ≤ 54
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

(E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 59646348
[3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium
CID 91551326
[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
2,2,2-trifluoro-N-[2-[[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]acetamide
CID 14859821
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine
CID 58855570
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680269
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
2-aminooxy-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butyl]acetamide
CID 10835429
[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976

Frequently Asked Questions

What is the IUPAC name of N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide?
The IUPAC name of N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide (CID 59646319) is N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide.
What is the SMILES notation for N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide?
The canonical SMILES for N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide is [3H]POCC1OC(n2cnc3c(NCCCCCCNC(=O)Cc4cnc[nH]4)ncnc32)CC1O.
What is the InChIKey of N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide?
The InChIKey is USAILJKHEAUECF-MAPKKUNKSA-N. The full InChI is InChI=1S/C21H31N8O4P/c30-15-8-18(33-16(15)10-32-34)29-13-28-19-20(26-12-27-21(19)29)24-6-4-2-1-3-5-23-17(31)7-14-9-22-11-25-14/h9,11-13,15-16,18,30H,1-8,10,34H2,(H,22,25)(H,23,31)(H,24,26,27)/i34T.
What are the key properties of N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide?
N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide has a molecular weight of 492.51 g/mol, XLogP of 1.34, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide is sourced from PubChem (CID 59646319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).