[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate

C20H19F2N5O5 — CID 148638015

IUPAC[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate
SMILESC=C(C)[C@]1(F)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(CO)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H19F2N5O5/c1-10(2)20(22)16(31-15(30)11-6-4-3-5-7-11)19(21,8-28)32-17(20)27-9-24-12-13(27)25-18(23)26-14(12)29/h3-7,9,16-17,28H,1,8H2,2H3,(H3,23,25,26,29)/t16-,17-,19-,20-/m1/s1
InChIKeyNJLMZXQPJDJBJO-HNBVOPMISA-N
MW447.40 g/mol
LogP1.40
Rot. Bonds5

About [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate

[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate (PubChem CID 148638015) has the molecular formula C20H19F2N5O5 and a molecular weight of 447.40 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate
PubChem CID148638015
Molecular FormulaC20H19F2N5O5
Molecular Weight447.40 g/mol
Exact Mass447.14
IUPAC Name[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate
SMILESC=C(C)[C@]1(F)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(CO)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H19F2N5O5/c1-10(2)20(22)16(31-15(30)11-6-4-3-5-7-11)19(21,8-28)32-17(20)27-9-24-12-13(27)25-18(23)26-14(12)29/h3-7,9,16-17,28H,1,8H2,2H3,(H3,23,25,26,29)/t16-,17-,19-,20-/m1/s1
InChIKeyNJLMZXQPJDJBJO-HNBVOPMISA-N
XLogP1.40
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3'-Mant-GDP
CID 135450597
3'-O-(N-Methylanthraniloyl)-Beta:gamma-Imidoguanosine-5'-Triphosphate
CID 135475420
2'(3')-O-(N-methyl)anthraniloylguanosine 5'-triphosphate
CID 135509141
AC1Nanky
CID 135506856
Phosphoaminophosphonic acid 3'-O-(N-methylanthraniloyl-2'-deoxyguanylate ester
CID 135509076
3'-O-(N-methylanthraniloyl)-2'-deoxyguanosine triphosphate
CID 136193079
3-(3-(3,4-Dihydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl)propanoyl)benzoic acid
CID 135613041
Futalosine
CID 135464322
[[[[(2S,3R,4S,5S)-5-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
CID 44444982
(2R,3S,4R,5R)-5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy(thiophosphonooxy)phosphoryl)oxy)phosphoryl)oxy)methyl)tetrahydrofuran-3-yl 2-(methylamino)benzoate
CID 135520696
[(2R,3S,4R,5R)-2-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-(methylamino)benzoate
CID 136193078
(2R,3S,5R)-5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-(((hydroxy(phosphonooxy)phosphoryl)oxy)methyl)tetrahydrofuran-3-yl 2-(methylamino)benzoate
CID 136070053

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate (CID 148638015) is [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate is C=C(C)[C@]1(F)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(CO)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate?
The InChIKey is NJLMZXQPJDJBJO-HNBVOPMISA-N. The full InChI is InChI=1S/C20H19F2N5O5/c1-10(2)20(22)16(31-15(30)11-6-4-3-5-7-11)19(21,8-28)32-17(20)27-9-24-12-13(27)25-18(23)26-14(12)29/h3-7,9,16-17,28H,1,8H2,2H3,(H3,23,25,26,29)/t16-,17-,19-,20-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate?
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate has a molecular weight of 447.40 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-prop-1-en-2-yloxolan-3-yl] benzoate is sourced from PubChem (CID 148638015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).