[5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium

C16H18N8O4P+ — CID 58672703

IUPAC[5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium
SMILES[3H][P+](=O)CC1OC(n2c(NC(=O)/C=C/c3cnc[nH]3)nc3c(N)ncnc32)CC1O
InChIInChI=1S/C16H17N8O4P/c17-14-13-15(21-7-20-14)24(12-3-9(25)10(28-12)5-29-27)16(23-13)22-11(26)2-1-8-4-18-6-19-8/h1-2,4,6-7,9-10,12,25H,3,5H2,(H,18,19)(H2,17,20,21)(H,22,23,26)/p+1/b2-1+/i/hT
InChIKeyHRKYVYDDUCPBBH-GMABKBBMSA-O
MW419.35 g/mol
LogP0.46
Rot. Bonds6

About [5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium

[5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium (PubChem CID 58672703) has the molecular formula C16H18N8O4P+ and a molecular weight of 419.35 g/mol. Its IUPAC name is [5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium.

Molecular Properties

Compound Name[5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium
PubChem CID58672703
Molecular FormulaC16H18N8O4P+
Molecular Weight419.35 g/mol
Exact Mass419.13
IUPAC Name[5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium
SMILES[3H][P+](=O)CC1OC(n2c(NC(=O)/C=C/c3cnc[nH]3)nc3c(N)ncnc32)CC1O
InChIInChI=1S/C16H17N8O4P/c17-14-13-15(21-7-20-14)24(12-3-9(25)10(28-12)5-29-27)16(23-13)22-11(26)2-1-8-4-18-6-19-8/h1-2,4,6-7,9-10,12,25H,3,5H2,(H,18,19)(H2,17,20,21)(H,22,23,26)/p+1/b2-1+/i/hT
InChIKeyHRKYVYDDUCPBBH-GMABKBBMSA-O
XLogP0.46
TPSA173.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
[[(2R,3S,5R)-5-[6-amino-8-(1H-imidazol-5-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25129423
(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
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162130379
1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone
CID 139184636
5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 175096849
(2R,3S,5R)-5-[6-amino-8-(2-trimethylsilylethylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10833864
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512596
sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 24824598
(2R,5R)-5-(6-amino-8-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 163296362
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325

Frequently Asked Questions

What is the IUPAC name of [5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium?
The IUPAC name of [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) is [5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium.
What is the SMILES notation for [5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium?
The canonical SMILES for [5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium is [3H][P+](=O)CC1OC(n2c(NC(=O)/C=C/c3cnc[nH]3)nc3c(N)ncnc32)CC1O.
What is the InChIKey of [5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium?
The InChIKey is HRKYVYDDUCPBBH-GMABKBBMSA-O. The full InChI is InChI=1S/C16H17N8O4P/c17-14-13-15(21-7-20-14)24(12-3-9(25)10(28-12)5-29-27)16(23-13)22-11(26)2-1-8-4-18-6-19-8/h1-2,4,6-7,9-10,12,25H,3,5H2,(H,18,19)(H2,17,20,21)(H,22,23,26)/p+1/b2-1+/i/hT.
What are the key properties of [5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium?
[5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium has a molecular weight of 419.35 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-amino-8-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-oxo-tritiophosphanium is sourced from PubChem (CID 58672703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).