(E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid

C16H21N5O6 — CID 170586995

IUPAC(E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid
SMILESCOC(CO)/C(=C/C(=O)O)Cn1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C16H21N5O6/c1-8(2)14(25)19-16-18-13-12(15(26)20-16)17-7-21(13)5-9(4-11(23)24)10(6-22)27-3/h4,7-8,10,22H,5-6H2,1-3H3,(H,23,24)(H2,18,19,20,25,26)/b9-4+
InChIKeyZHBYCZWVOPYLJY-RUDMXATFSA-N
MW379.37 g/mol
LogP-0.27
Rot. Bonds8

About (E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid

(E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid (PubChem CID 170586995) has the molecular formula C16H21N5O6 and a molecular weight of 379.37 g/mol. Its IUPAC name is (E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid
PubChem CID170586995
Molecular FormulaC16H21N5O6
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name(E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid
SMILESCOC(CO)/C(=C/C(=O)O)Cn1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C16H21N5O6/c1-8(2)14(25)19-16-18-13-12(15(26)20-16)17-7-21(13)5-9(4-11(23)24)10(6-22)27-3/h4,7-8,10,22H,5-6H2,1-3H3,(H,23,24)(H2,18,19,20,25,26)/b9-4+
InChIKeyZHBYCZWVOPYLJY-RUDMXATFSA-N
XLogP-0.27
TPSA159.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153344791
N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174183784
N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174070194
2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide
CID 155045334
(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid
CID 166026691
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-methoxyoxan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508895
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
(Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid
CID 135466862
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid?
The IUPAC name of (E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid (CID 170586995) is (E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid.
What is the SMILES notation for (E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid?
The canonical SMILES for (E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid is COC(CO)/C(=C/C(=O)O)Cn1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.
What is the InChIKey of (E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid?
The InChIKey is ZHBYCZWVOPYLJY-RUDMXATFSA-N. The full InChI is InChI=1S/C16H21N5O6/c1-8(2)14(25)19-16-18-13-12(15(26)20-16)17-7-21(13)5-9(4-11(23)24)10(6-22)27-3/h4,7-8,10,22H,5-6H2,1-3H3,(H,23,24)(H2,18,19,20,25,26)/b9-4+.
What are the key properties of (E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid?
(E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid has a molecular weight of 379.37 g/mol, XLogP of -0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid is sourced from PubChem (CID 170586995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).