[(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate

C19H23N5O7 — CID 135546146

IUPAC[(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate
SMILESC=CCn1c(=O)n([C@H]2C=C[C@@H](COC(=O)C(C)(C)OC(C)=O)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C19H23N5O7/c1-5-8-23-13-14(21-17(20)22-15(13)26)24(18(23)28)12-7-6-11(30-12)9-29-16(27)19(3,4)31-10(2)25/h5-7,11-12H,1,8-9H2,2-4H3,(H3,20,21,22,26)/t11-,12+/m0/s1
InChIKeyKYYUQRGUHHYKIT-NWDGAFQWSA-N
MW433.42 g/mol
LogP-0.01
Rot. Bonds7

About [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate

[(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate (PubChem CID 135546146) has the molecular formula C19H23N5O7 and a molecular weight of 433.42 g/mol. Its IUPAC name is [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate.

Molecular Properties

Compound Name[(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate
PubChem CID135546146
Molecular FormulaC19H23N5O7
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name[(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate
SMILESC=CCn1c(=O)n([C@H]2C=C[C@@H](COC(=O)C(C)(C)OC(C)=O)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C19H23N5O7/c1-5-8-23-13-14(21-17(20)22-15(13)26)24(18(23)28)12-7-6-11(30-12)9-29-16(27)19(3,4)31-10(2)25/h5-7,11-12H,1,8-9H2,2-4H3,(H3,20,21,22,26)/t11-,12+/m0/s1
InChIKeyKYYUQRGUHHYKIT-NWDGAFQWSA-N
XLogP-0.01
TPSA160.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303
[5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate
CID 20821635
[(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate
CID 136645113
9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione
CID 136963310
2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 136609073
2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione
CID 153411211
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
CID 135464290
[(1R,2R,3S,4R)-4-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl 6-hydrazinylpyridine-3-carboxylate
CID 136933062
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
[(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 162255000
methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
CID 176652613
[(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate
CID 159239180

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate?
The IUPAC name of [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate (CID 135546146) is [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate.
What is the SMILES notation for [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate?
The canonical SMILES for [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate is C=CCn1c(=O)n([C@H]2C=C[C@@H](COC(=O)C(C)(C)OC(C)=O)O2)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate?
The InChIKey is KYYUQRGUHHYKIT-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H23N5O7/c1-5-8-23-13-14(21-17(20)22-15(13)26)24(18(23)28)12-7-6-11(30-12)9-29-16(27)19(3,4)31-10(2)25/h5-7,11-12H,1,8-9H2,2-4H3,(H3,20,21,22,26)/t11-,12+/m0/s1.
What are the key properties of [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate?
[(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate has a molecular weight of 433.42 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate is sourced from PubChem (CID 135546146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).