(E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide

C18H23N8O4P — CID 59646348

IUPAC(E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILES[3H]POCC1OC(n2cnc3c(NCCNC(=O)/C=C/c4cnc[nH]4)ncnc32)CC1O
InChIInChI=1S/C18H23N8O4P/c27-12-5-15(30-13(12)7-29-31)26-10-25-16-17(23-9-24-18(16)26)21-4-3-20-14(28)2-1-11-6-19-8-22-11/h1-2,6,8-10,12-13,15,27H,3-5,7,31H2,(H,19,22)(H,20,28)(H,21,23,24)/b2-1+/i31T
InChIKeyKOOVLMZGWIDCQR-GCXGZXASSA-N
MW448.42 g/mol
LogP0.25
Rot. Bonds10

About (E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide

(E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide (PubChem CID 59646348) has the molecular formula C18H23N8O4P and a molecular weight of 448.42 g/mol. Its IUPAC name is (E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
PubChem CID59646348
Molecular FormulaC18H23N8O4P
Molecular Weight448.42 g/mol
Exact Mass448.17
IUPAC Name(E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILES[3H]POCC1OC(n2cnc3c(NCCNC(=O)/C=C/c4cnc[nH]4)ncnc32)CC1O
InChIInChI=1S/C18H23N8O4P/c27-12-5-15(30-13(12)7-29-31)26-10-25-16-17(23-9-24-18(16)26)21-4-3-20-14(28)2-1-11-6-19-8-22-11/h1-2,6,8-10,12-13,15,27H,3-5,7,31H2,(H,19,22)(H,20,28)(H,21,23,24)/b2-1+/i31T
InChIKeyKOOVLMZGWIDCQR-GCXGZXASSA-N
XLogP0.25
TPSA152.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide with MolForge

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Related Compounds

[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
N-[6-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-2-(1H-imidazol-5-yl)acetamide
CID 59646319
(E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 123144001
2,2,2-trifluoro-N-[2-[[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]acetamide
CID 14859821
[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 144836974
[5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium
CID 58672703
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
(E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide
CID 175677635
[[[5-[5-[(E)-3-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 140748548
[5-[2,4-dioxo-5-[(E)-3-oxo-3-[2-[[9-[4-(trimethylazaniumyl)butyl]purin-6-yl]amino]ethylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 140748545
4-[6-[2-[[(E)-3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]ethylamino]purin-9-yl]butyl-trimethylazanium
CID 122644542

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The IUPAC name of (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) is (E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide is [3H]POCC1OC(n2cnc3c(NCCNC(=O)/C=C/c4cnc[nH]4)ncnc32)CC1O.
What is the InChIKey of (E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The InChIKey is KOOVLMZGWIDCQR-GCXGZXASSA-N. The full InChI is InChI=1S/C18H23N8O4P/c27-12-5-15(30-13(12)7-29-31)26-10-25-16-17(23-9-24-18(16)26)21-4-3-20-14(28)2-1-11-6-19-8-22-11/h1-2,6,8-10,12-13,15,27H,3-5,7,31H2,(H,19,22)(H,20,28)(H,21,23,24)/b2-1+/i31T.
What are the key properties of (E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
(E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide has a molecular weight of 448.42 g/mol, XLogP of 0.25, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[9-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 59646348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).